2-(4-chlorophenyl)sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-1-one

C21H20ClNOS — CID 23831300

IUPAC2-(4-chlorophenyl)sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-1-one
SMILESCC(Sc1ccc(Cl)cc1)C(=O)n1c2c(c3ccccc31)CCCC2
InChIInChI=1S/C21H20ClNOS/c1-14(25-16-12-10-15(22)11-13-16)21(24)23-19-8-4-2-6-17(19)18-7-3-5-9-20(18)23/h2,4,6,8,10-14H,3,5,7,9H2,1H3
InChIKeyJTZMNDPMMFNSFV-UHFFFAOYSA-N
MW369.92 g/mol
LogP5.99
Rot. Bonds3

About 2-(4-chlorophenyl)sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-1-one

2-(4-chlorophenyl)sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-1-one (PubChem CID 23831300) has the molecular formula C21H20ClNOS and a molecular weight of 369.92 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-1-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-1-one
PubChem CID23831300
Molecular FormulaC21H20ClNOS
Molecular Weight369.92 g/mol
Exact Mass369.10
IUPAC Name2-(4-chlorophenyl)sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-1-one
SMILESCC(Sc1ccc(Cl)cc1)C(=O)n1c2c(c3ccccc31)CCCC2
InChIInChI=1S/C21H20ClNOS/c1-14(25-16-12-10-15(22)11-13-16)21(24)23-19-8-4-2-6-17(19)18-7-3-5-9-20(18)23/h2,4,6,8,10-14H,3,5,7,9H2,1H3
InChIKeyJTZMNDPMMFNSFV-UHFFFAOYSA-N
XLogP5.99
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.92
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-1-one?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-1-one (CID 23831300) is 2-(4-chlorophenyl)sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-1-one.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-1-one?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-1-one is CC(Sc1ccc(Cl)cc1)C(=O)n1c2c(c3ccccc31)CCCC2.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-1-one?
The InChIKey is JTZMNDPMMFNSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNOS/c1-14(25-16-12-10-15(22)11-13-16)21(24)23-19-8-4-2-6-17(19)18-7-3-5-9-20(18)23/h2,4,6,8,10-14H,3,5,7,9H2,1H3.
What are the key properties of 2-(4-chlorophenyl)sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-1-one?
2-(4-chlorophenyl)sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-1-one has a molecular weight of 369.92 g/mol, XLogP of 5.99, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-1-(1,2,3,4-tetrahydrocarbazol-9-yl)propan-1-one is sourced from PubChem (CID 23831300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).