1-(disulfanyl)-3-(isocyanatomethyl)benzene

C8H7NOS2 — CID 174712036

IUPAC1-(disulfanyl)-3-(isocyanatomethyl)benzene
SMILESO=C=NCc1cccc(SS)c1
InChIInChI=1S/C8H7NOS2/c10-6-9-5-7-2-1-3-8(4-7)12-11/h1-4,11H,5H2
InChIKeyQCEKYGQKAGRFKY-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.46
Rot. Bonds3

About 1-(disulfanyl)-3-(isocyanatomethyl)benzene

1-(disulfanyl)-3-(isocyanatomethyl)benzene (PubChem CID 174712036) has the molecular formula C8H7NOS2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 1-(disulfanyl)-3-(isocyanatomethyl)benzene.

Molecular Properties

Compound Name1-(disulfanyl)-3-(isocyanatomethyl)benzene
PubChem CID174712036
Molecular FormulaC8H7NOS2
Molecular Weight197.28 g/mol
Exact Mass197.00
IUPAC Name1-(disulfanyl)-3-(isocyanatomethyl)benzene
SMILESO=C=NCc1cccc(SS)c1
InChIInChI=1S/C8H7NOS2/c10-6-9-5-7-2-1-3-8(4-7)12-11/h1-4,11H,5H2
InChIKeyQCEKYGQKAGRFKY-UHFFFAOYSA-N
XLogP2.46
TPSA29.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(disulfanyl)-3-(isocyanatomethyl)benzene?
The IUPAC name of 1-(disulfanyl)-3-(isocyanatomethyl)benzene (CID 174712036) is 1-(disulfanyl)-3-(isocyanatomethyl)benzene.
What is the SMILES notation for 1-(disulfanyl)-3-(isocyanatomethyl)benzene?
The canonical SMILES for 1-(disulfanyl)-3-(isocyanatomethyl)benzene is O=C=NCc1cccc(SS)c1.
What is the InChIKey of 1-(disulfanyl)-3-(isocyanatomethyl)benzene?
The InChIKey is QCEKYGQKAGRFKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NOS2/c10-6-9-5-7-2-1-3-8(4-7)12-11/h1-4,11H,5H2.
What are the key properties of 1-(disulfanyl)-3-(isocyanatomethyl)benzene?
1-(disulfanyl)-3-(isocyanatomethyl)benzene has a molecular weight of 197.28 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(disulfanyl)-3-(isocyanatomethyl)benzene is sourced from PubChem (CID 174712036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).