3-chlorophenanthro[9,10-b]thiophene-2-carbonyl chloride

C17H8Cl2OS — CID 10246114

IUPAC3-chlorophenanthro[9,10-b]thiophene-2-carbonyl chloride
SMILESO=C(Cl)c1sc2c3ccccc3c3ccccc3c2c1Cl
InChIInChI=1S/C17H8Cl2OS/c18-14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)15(13)21-16(14)17(19)20/h1-8H
InChIKeyFSJJCUMOQOBMIH-UHFFFAOYSA-N
MW331.22 g/mol
LogP6.24
Rot. Bonds1

About 3-chlorophenanthro[9,10-b]thiophene-2-carbonyl chloride

3-chlorophenanthro[9,10-b]thiophene-2-carbonyl chloride (PubChem CID 10246114) has the molecular formula C17H8Cl2OS and a molecular weight of 331.22 g/mol. Its IUPAC name is 3-chlorophenanthro[9,10-b]thiophene-2-carbonyl chloride.

Molecular Properties

Compound Name3-chlorophenanthro[9,10-b]thiophene-2-carbonyl chloride
PubChem CID10246114
Molecular FormulaC17H8Cl2OS
Molecular Weight331.22 g/mol
Exact Mass329.97
IUPAC Name3-chlorophenanthro[9,10-b]thiophene-2-carbonyl chloride
SMILESO=C(Cl)c1sc2c3ccccc3c3ccccc3c2c1Cl
InChIInChI=1S/C17H8Cl2OS/c18-14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)15(13)21-16(14)17(19)20/h1-8H
InChIKeyFSJJCUMOQOBMIH-UHFFFAOYSA-N
XLogP6.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.22
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chlorophenanthro[9,10-b]thiophene-2-carbonyl chloride?
The IUPAC name of 3-chlorophenanthro[9,10-b]thiophene-2-carbonyl chloride (CID 10246114) is 3-chlorophenanthro[9,10-b]thiophene-2-carbonyl chloride.
What is the SMILES notation for 3-chlorophenanthro[9,10-b]thiophene-2-carbonyl chloride?
The canonical SMILES for 3-chlorophenanthro[9,10-b]thiophene-2-carbonyl chloride is O=C(Cl)c1sc2c3ccccc3c3ccccc3c2c1Cl.
What is the InChIKey of 3-chlorophenanthro[9,10-b]thiophene-2-carbonyl chloride?
The InChIKey is FSJJCUMOQOBMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8Cl2OS/c18-14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)15(13)21-16(14)17(19)20/h1-8H.
What are the key properties of 3-chlorophenanthro[9,10-b]thiophene-2-carbonyl chloride?
3-chlorophenanthro[9,10-b]thiophene-2-carbonyl chloride has a molecular weight of 331.22 g/mol, XLogP of 6.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorophenanthro[9,10-b]thiophene-2-carbonyl chloride is sourced from PubChem (CID 10246114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).