3-(4-chloro-2-isocyanatophenyl)sulfanylthiophene

C11H6ClNOS2 — CID 154311848

IUPAC3-(4-chloro-2-isocyanatophenyl)sulfanylthiophene
SMILESO=C=Nc1cc(Cl)ccc1Sc1ccsc1
InChIInChI=1S/C11H6ClNOS2/c12-8-1-2-11(10(5-8)13-7-14)16-9-3-4-15-6-9/h1-6H
InChIKeyVNFATSYRJMIVCC-UHFFFAOYSA-N
MW267.76 g/mol
LogP4.52
Rot. Bonds3

About 3-(4-chloro-2-isocyanatophenyl)sulfanylthiophene

3-(4-chloro-2-isocyanatophenyl)sulfanylthiophene (PubChem CID 154311848) has the molecular formula C11H6ClNOS2 and a molecular weight of 267.76 g/mol. Its IUPAC name is 3-(4-chloro-2-isocyanatophenyl)sulfanylthiophene.

Molecular Properties

Compound Name3-(4-chloro-2-isocyanatophenyl)sulfanylthiophene
PubChem CID154311848
Molecular FormulaC11H6ClNOS2
Molecular Weight267.76 g/mol
Exact Mass266.96
IUPAC Name3-(4-chloro-2-isocyanatophenyl)sulfanylthiophene
SMILESO=C=Nc1cc(Cl)ccc1Sc1ccsc1
InChIInChI=1S/C11H6ClNOS2/c12-8-1-2-11(10(5-8)13-7-14)16-9-3-4-15-6-9/h1-6H
InChIKeyVNFATSYRJMIVCC-UHFFFAOYSA-N
XLogP4.52
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-isocyanatophenyl)sulfanylthiophene
CID 154109677
5-chloro-2-isocyanato-N-methylaniline
CID 169354877
5-(4-chloro-2-isocyanatophenyl)-1H-pyrazole
CID 169353494
1-fluoro-3-(2-isocyanatophenyl)sulfanylbenzene
CID 175062360
(5-chloro-2-isocyanatophenyl)-(2-chlorophenyl)methanone
CID 169352086
1-bromo-2,5-dichloro-3-isocyanatobenzene
CID 169354684
4-chloro-2-(2-fluoropropan-2-yloxy)-1-isocyanatobenzene
CID 88740362
3-[4-isocyanato-3,5-di(propan-2-yl)phenyl]thiophene
CID 18461720
3-phenylsulfanylthiophene
CID 2778902
2,4-dichloro-1,3-difluoro-5-isocyanatobenzene
CID 169352506
5-chloro-2-(4-chlorophenyl)sulfanylphenol
CID 21430256
3-chlorothiophene;formaldehyde
CID 155011184

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-isocyanatophenyl)sulfanylthiophene?
The IUPAC name of 3-(4-chloro-2-isocyanatophenyl)sulfanylthiophene (CID 154311848) is 3-(4-chloro-2-isocyanatophenyl)sulfanylthiophene.
What is the SMILES notation for 3-(4-chloro-2-isocyanatophenyl)sulfanylthiophene?
The canonical SMILES for 3-(4-chloro-2-isocyanatophenyl)sulfanylthiophene is O=C=Nc1cc(Cl)ccc1Sc1ccsc1.
What is the InChIKey of 3-(4-chloro-2-isocyanatophenyl)sulfanylthiophene?
The InChIKey is VNFATSYRJMIVCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6ClNOS2/c12-8-1-2-11(10(5-8)13-7-14)16-9-3-4-15-6-9/h1-6H.
What are the key properties of 3-(4-chloro-2-isocyanatophenyl)sulfanylthiophene?
3-(4-chloro-2-isocyanatophenyl)sulfanylthiophene has a molecular weight of 267.76 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-isocyanatophenyl)sulfanylthiophene is sourced from PubChem (CID 154311848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).