1-[(E)-but-2-enyl]sulfanyl-4-isocyanatobenzene

C11H11NOS — CID 12833184

IUPAC1-[(E)-but-2-enyl]sulfanyl-4-isocyanatobenzene
SMILESC/C=C/CSc1ccc(N=C=O)cc1
InChIInChI=1S/C11H11NOS/c1-2-3-8-14-11-6-4-10(5-7-11)12-9-13/h2-7H,8H2,1H3/b3-2+
InChIKeyVDEXLPWCXIXPIG-NSCUHMNNSA-N
MW205.28 g/mol
LogP3.32
Rot. Bonds4

About 1-[(E)-but-2-enyl]sulfanyl-4-isocyanatobenzene

1-[(E)-but-2-enyl]sulfanyl-4-isocyanatobenzene (PubChem CID 12833184) has the molecular formula C11H11NOS and a molecular weight of 205.28 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]sulfanyl-4-isocyanatobenzene.

Molecular Properties

Compound Name1-[(E)-but-2-enyl]sulfanyl-4-isocyanatobenzene
PubChem CID12833184
Molecular FormulaC11H11NOS
Molecular Weight205.28 g/mol
Exact Mass205.06
IUPAC Name1-[(E)-but-2-enyl]sulfanyl-4-isocyanatobenzene
SMILESC/C=C/CSc1ccc(N=C=O)cc1
InChIInChI=1S/C11H11NOS/c1-2-3-8-14-11-6-4-10(5-7-11)12-9-13/h2-7H,8H2,1H3/b3-2+
InChIKeyVDEXLPWCXIXPIG-NSCUHMNNSA-N
XLogP3.32
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 53.32
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-[(E)-but-2-enyl]sulfanyl-4-isocyanatobenzene?
The IUPAC name of 1-[(E)-but-2-enyl]sulfanyl-4-isocyanatobenzene (CID 12833184) is 1-[(E)-but-2-enyl]sulfanyl-4-isocyanatobenzene.
What is the SMILES notation for 1-[(E)-but-2-enyl]sulfanyl-4-isocyanatobenzene?
The canonical SMILES for 1-[(E)-but-2-enyl]sulfanyl-4-isocyanatobenzene is C/C=C/CSc1ccc(N=C=O)cc1.
What is the InChIKey of 1-[(E)-but-2-enyl]sulfanyl-4-isocyanatobenzene?
The InChIKey is VDEXLPWCXIXPIG-NSCUHMNNSA-N. The full InChI is InChI=1S/C11H11NOS/c1-2-3-8-14-11-6-4-10(5-7-11)12-9-13/h2-7H,8H2,1H3/b3-2+.
What are the key properties of 1-[(E)-but-2-enyl]sulfanyl-4-isocyanatobenzene?
1-[(E)-but-2-enyl]sulfanyl-4-isocyanatobenzene has a molecular weight of 205.28 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enyl]sulfanyl-4-isocyanatobenzene is sourced from PubChem (CID 12833184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).