isothiocyanatobenzene;sulfane

C7H7NS2 — CID 159826768

IUPACisothiocyanatobenzene;sulfane
SMILESS.S=C=Nc1ccccc1
InChIInChI=1S/C7H5NS.H2S/c9-6-8-7-4-2-1-3-5-7;/h1-5H;1H2
InChIKeyLLNBAJKUVSLRQF-UHFFFAOYSA-N
MW169.27 g/mol
LogP2.53
Rot. Bonds1

About isothiocyanatobenzene;sulfane

isothiocyanatobenzene;sulfane (PubChem CID 159826768) has the molecular formula C7H7NS2 and a molecular weight of 169.27 g/mol. Its IUPAC name is isothiocyanatobenzene;sulfane.

Molecular Properties

Compound Nameisothiocyanatobenzene;sulfane
PubChem CID159826768
Molecular FormulaC7H7NS2
Molecular Weight169.27 g/mol
Exact Mass169.00
IUPAC Nameisothiocyanatobenzene;sulfane
SMILESS.S=C=Nc1ccccc1
InChIInChI=1S/C7H5NS.H2S/c9-6-8-7-4-2-1-3-5-7;/h1-5H;1H2
InChIKeyLLNBAJKUVSLRQF-UHFFFAOYSA-N
XLogP2.53
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.27
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

isothiocyanatobenzene;isothiocyanic acid
CID 87534158
1,3-diisothiocyanatobenzene
CID 18404
1-isothiocyanato-4-phenylsulfanylbenzene
CID 12866942
1-isothiocyanato-4-(4-phenylbuta-1,3-diynyl)benzene
CID 154991805
1-(benzenesulfinyl)-4-isothiocyanatobenzene
CID 23274654
1-isothiocyanato-3-phenoxybenzene
CID 22041281
(15N)isocyanatobenzene
CID 71309417
N,N'-diphenylmethanediimine;fluoromethane
CID 158642010
chloromethane;N,N'-diphenylmethanediimine
CID 160533177
isocyanatobenzene;1-isocyanato-4-methylbenzene
CID 20510749
isocyanatobenzene;isothiocyanic acid;toluene
CID 173099253
N-[2-(4-isothiocyanatophenyl)ethyl]benzamide
CID 175486701

Frequently Asked Questions

What is the IUPAC name of isothiocyanatobenzene;sulfane?
The IUPAC name of isothiocyanatobenzene;sulfane (CID 159826768) is isothiocyanatobenzene;sulfane.
What is the SMILES notation for isothiocyanatobenzene;sulfane?
The canonical SMILES for isothiocyanatobenzene;sulfane is S.S=C=Nc1ccccc1.
What is the InChIKey of isothiocyanatobenzene;sulfane?
The InChIKey is LLNBAJKUVSLRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NS.H2S/c9-6-8-7-4-2-1-3-5-7;/h1-5H;1H2.
What are the key properties of isothiocyanatobenzene;sulfane?
isothiocyanatobenzene;sulfane has a molecular weight of 169.27 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for isothiocyanatobenzene;sulfane is sourced from PubChem (CID 159826768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).