1,4-dimethyl 2-isothiocyanatobutanedioate

1,4-dimethyl 2-isothiocyanatobutanedioate

CAS: 21055-49-2

Formula: C7H9NO4S

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

IUPAC: 1,4-dimethyl 2-isothiocyanatobutanedioate

InChI: InChI=1/C7H9NO4S/c1-11-6(9)3-5(8-4-13)7(10)12-2/h5H,3H2,1-2H3

Composition: C (41.37%), H (4.46%), N (6.89%), O (31.49%), S (15.78%)

Molar Mass: 203.21

Atom Count: 22

Heavy Atom Count: 13

Properties

Properties

Common Names	N/A
Aromatic Ring Count	0
Asymmetric Atom Count	1
Exact Mass	203.025228948
Formal Charge	0
FSP3	0.57
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	3
Hydrogen Bond Donor Count	0
InChIKey	NWHDEBYHAZNXDQ-UHFFFAOYNA-N
Lipinski's Rule of Five	1
Molar Refractivity	47.48
Topological Polar Surface Area	64.96
Polarizability	19.12
Ring Count	0
Rotatable Bond Count	6

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