1,4-diisothiocyanatobutane

1,4-diisothiocyanatobutane

CAS: 4430-51-7

Formula: C6H8N2S2

SMILES: S=C=NCCCCN=C=S

IUPAC: 1,4-diisothiocyanatobutane

InChI: InChI=1S/C6H8N2S2/c9-5-7-3-1-2-4-8-6-10/h1-4H2

Composition: C (41.83%), H (4.68%), N (16.26%), S (37.22%)

Molar Mass: 172.26

Atom Count: 18

Heavy Atom Count: 10

Properties

Properties

Common Names	N/A
Aromatic Ring Count	0
Asymmetric Atom Count	0
Exact Mass	172.012890614
Formal Charge	0
FSP3	0.67
Hetero Ring Count	0
Hydrogen Bond Acceptor Count	2
Hydrogen Bond Donor Count	0
InChIKey	RRSISCMPUAGVJN-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	50.2
Topological Polar Surface Area	24.72
Polarizability	19.55
Ring Count	0
Rotatable Bond Count	5

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