1,6-dimethyl 3-isothiocyanatohexanedioate

1,6-dimethyl 3-isothiocyanatohexanedioate

CAS: 1017791-58-0

Formula: C9H13NO4S

SMILES: COC(=O)CCC(CC(=O)OC)N=C=S

IUPAC: 1,6-dimethyl 3-isothiocyanatohexanedioate

InChI: InChI=1/C9H13NO4S/c1-13-8(11)4-3-7(10-6-15)5-9(12)14-2/h7H,3-5H2,1-2H3

Composition: C (46.74%), H (5.67%), N (6.06%), O (27.67%), S (13.86%)

Molar Mass: 231.27

Atom Count: 28

Heavy Atom Count: 15

Properties

Properties

Common Names	N/A
Aromatic Ring Count	0
Asymmetric Atom Count	1
Exact Mass	231.056529077
Formal Charge	0
FSP3	0.67
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
InChIKey	KRBNXUUWLOLTBW-UHFFFAOYNA-N
Lipinski's Rule of Five	1
Molar Refractivity	56.86
Topological Polar Surface Area	64.96
Polarizability	22.77
Ring Count	0
Rotatable Bond Count	8

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