1-isocyanato-4-prop-2-enylsulfanylbenzene

C10H9NOS — CID 119088458

IUPAC1-isocyanato-4-prop-2-enylsulfanylbenzene
SMILESC=CCSc1ccc(N=C=O)cc1
InChIInChI=1S/C10H9NOS/c1-2-7-13-10-5-3-9(4-6-10)11-8-12/h2-6H,1,7H2
InChIKeyGKPOMLRQGKBSNL-UHFFFAOYSA-N
MW191.25 g/mol
LogP2.93
Rot. Bonds4

About 1-isocyanato-4-prop-2-enylsulfanylbenzene

1-isocyanato-4-prop-2-enylsulfanylbenzene (PubChem CID 119088458) has the molecular formula C10H9NOS and a molecular weight of 191.25 g/mol. Its IUPAC name is 1-isocyanato-4-prop-2-enylsulfanylbenzene.

Molecular Properties

Compound Name1-isocyanato-4-prop-2-enylsulfanylbenzene
PubChem CID119088458
Molecular FormulaC10H9NOS
Molecular Weight191.25 g/mol
Exact Mass191.04
IUPAC Name1-isocyanato-4-prop-2-enylsulfanylbenzene
SMILESC=CCSc1ccc(N=C=O)cc1
InChIInChI=1S/C10H9NOS/c1-2-7-13-10-5-3-9(4-6-10)11-8-12/h2-6H,1,7H2
InChIKeyGKPOMLRQGKBSNL-UHFFFAOYSA-N
XLogP2.93
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.25
LogP ≤ 52.93
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-4-prop-2-enylsulfanylbenzene?
The IUPAC name of 1-isocyanato-4-prop-2-enylsulfanylbenzene (CID 119088458) is 1-isocyanato-4-prop-2-enylsulfanylbenzene.
What is the SMILES notation for 1-isocyanato-4-prop-2-enylsulfanylbenzene?
The canonical SMILES for 1-isocyanato-4-prop-2-enylsulfanylbenzene is C=CCSc1ccc(N=C=O)cc1.
What is the InChIKey of 1-isocyanato-4-prop-2-enylsulfanylbenzene?
The InChIKey is GKPOMLRQGKBSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NOS/c1-2-7-13-10-5-3-9(4-6-10)11-8-12/h2-6H,1,7H2.
What are the key properties of 1-isocyanato-4-prop-2-enylsulfanylbenzene?
1-isocyanato-4-prop-2-enylsulfanylbenzene has a molecular weight of 191.25 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-prop-2-enylsulfanylbenzene is sourced from PubChem (CID 119088458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).