1-isocyanatosulfanyl-2-methylbenzene

C8H7NOS — CID 22132680

IUPAC1-isocyanatosulfanyl-2-methylbenzene
SMILESCc1ccccc1SN=C=O
InChIInChI=1S/C8H7NOS/c1-7-4-2-3-5-8(7)11-9-6-10/h2-5H,1H3
InChIKeyPPWSBYVFCTZAOM-UHFFFAOYSA-N
MW165.22 g/mol
LogP2.34
Rot. Bonds2

About 1-isocyanatosulfanyl-2-methylbenzene

1-isocyanatosulfanyl-2-methylbenzene (PubChem CID 22132680) has the molecular formula C8H7NOS and a molecular weight of 165.22 g/mol. Its IUPAC name is 1-isocyanatosulfanyl-2-methylbenzene.

Molecular Properties

Compound Name1-isocyanatosulfanyl-2-methylbenzene
PubChem CID22132680
Molecular FormulaC8H7NOS
Molecular Weight165.22 g/mol
Exact Mass165.02
IUPAC Name1-isocyanatosulfanyl-2-methylbenzene
SMILESCc1ccccc1SN=C=O
InChIInChI=1S/C8H7NOS/c1-7-4-2-3-5-8(7)11-9-6-10/h2-5H,1H3
InChIKeyPPWSBYVFCTZAOM-UHFFFAOYSA-N
XLogP2.34
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.22
LogP ≤ 52.34
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylphenyl)sulfanylethenone
CID 139826064
1,2-di(propan-2-yl)benzene;isocyanatosulfanylimino(oxo)methane
CID 174796338
ethane;(2-methylphenyl) thiocyanate
CID 143604497
1-chloro-2-methylbenzene isocyanate
CID 86757710
CID 68562978
CID 68562978
1-(1-isocyanatopropan-2-yl)-2-methylbenzene
CID 83529669
2-(2-methylphenyl)sulfanylpropanoic acid
CID 20985535
1-methyl-2-[(Z)-2-(2-methylphenyl)sulfanylethenyl]sulfanylbenzene
CID 166447004
N-[dimethylamino-(2-methylphenyl)sulfanylphosphoryl]-N-methylmethanamine
CID 14913540
1,2-xylene
CID 173422016
acetaldehyde;1-benzylsulfanyl-2-methylbenzene
CID 142946085
1-chloro-2-methylbenzene;2-methylpropane
CID 155693193

Frequently Asked Questions

What is the IUPAC name of 1-isocyanatosulfanyl-2-methylbenzene?
The IUPAC name of 1-isocyanatosulfanyl-2-methylbenzene (CID 22132680) is 1-isocyanatosulfanyl-2-methylbenzene.
What is the SMILES notation for 1-isocyanatosulfanyl-2-methylbenzene?
The canonical SMILES for 1-isocyanatosulfanyl-2-methylbenzene is Cc1ccccc1SN=C=O.
What is the InChIKey of 1-isocyanatosulfanyl-2-methylbenzene?
The InChIKey is PPWSBYVFCTZAOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NOS/c1-7-4-2-3-5-8(7)11-9-6-10/h2-5H,1H3.
What are the key properties of 1-isocyanatosulfanyl-2-methylbenzene?
1-isocyanatosulfanyl-2-methylbenzene has a molecular weight of 165.22 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanatosulfanyl-2-methylbenzene is sourced from PubChem (CID 22132680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).