isocyanatobenzene;methylsulfanylmethane

C9H11NOS — CID 160823908

IUPACisocyanatobenzene;methylsulfanylmethane
SMILESCSC.O=C=Nc1ccccc1
InChIInChI=1S/C7H5NO.C2H6S/c9-6-8-7-4-2-1-3-5-7;1-3-2/h1-5H;1-2H3
InChIKeySFXFHEMBBIMMNV-UHFFFAOYSA-N
MW181.26 g/mol
LogP2.63
Rot. Bonds1

About isocyanatobenzene;methylsulfanylmethane

isocyanatobenzene;methylsulfanylmethane (PubChem CID 160823908) has the molecular formula C9H11NOS and a molecular weight of 181.26 g/mol. Its IUPAC name is isocyanatobenzene;methylsulfanylmethane.

Molecular Properties

Compound Nameisocyanatobenzene;methylsulfanylmethane
PubChem CID160823908
Molecular FormulaC9H11NOS
Molecular Weight181.26 g/mol
Exact Mass181.06
IUPAC Nameisocyanatobenzene;methylsulfanylmethane
SMILESCSC.O=C=Nc1ccccc1
InChIInChI=1S/C7H5NO.C2H6S/c9-6-8-7-4-2-1-3-5-7;1-3-2/h1-5H;1-2H3
InChIKeySFXFHEMBBIMMNV-UHFFFAOYSA-N
XLogP2.63
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.26
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(15N)isocyanatobenzene
CID 71309417
benzene;ethane;isocyanatobenzene;propane
CID 158706801
isocyanatobenzene;1-isocyanato-4-methylbenzene
CID 20510749
benzene;ethane;isocyanatobenzene;propane;toluene
CID 163539879
1-isocyanato-4-(4-phenylphenyl)benzene
CID 146595382
isocyanatobenzene;sulfuryl diisocyanate
CID 87082915
isocyanatobenzene;isothiocyanic acid;toluene
CID 173099253
1,2-diisocyanatobenzene;1,4-diisocyanatobenzene
CID 160659088
2,4-diisocyanato-1-methylbenzene;isocyanatobenzene
CID 87329283
(3-isocyanatophenyl)-phenyldiazene
CID 44721094
ethane;1-isocyanato-4-(2-phenylethyl)benzene
CID 157152622
aniline;chloroform;isocyanatobenzene
CID 163853457

Frequently Asked Questions

What is the IUPAC name of isocyanatobenzene;methylsulfanylmethane?
The IUPAC name of isocyanatobenzene;methylsulfanylmethane (CID 160823908) is isocyanatobenzene;methylsulfanylmethane.
What is the SMILES notation for isocyanatobenzene;methylsulfanylmethane?
The canonical SMILES for isocyanatobenzene;methylsulfanylmethane is CSC.O=C=Nc1ccccc1.
What is the InChIKey of isocyanatobenzene;methylsulfanylmethane?
The InChIKey is SFXFHEMBBIMMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO.C2H6S/c9-6-8-7-4-2-1-3-5-7;1-3-2/h1-5H;1-2H3.
What are the key properties of isocyanatobenzene;methylsulfanylmethane?
isocyanatobenzene;methylsulfanylmethane has a molecular weight of 181.26 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanatobenzene;methylsulfanylmethane is sourced from PubChem (CID 160823908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).