6-chloro-4-[(S)-cyclohexylsulfinyl]-3-propyl-1H-quinolin-2-one

C18H22ClNO2S — CID 46937101

IUPAC6-chloro-4-[(S)-cyclohexylsulfinyl]-3-propyl-1H-quinolin-2-one
SMILESCCCc1c([S@@](=O)C2CCCCC2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C18H22ClNO2S/c1-2-6-14-17(23(22)13-7-4-3-5-8-13)15-11-12(19)9-10-16(15)20-18(14)21/h9-11,13H,2-8H2,1H3,(H,20,21)/t23-/m0/s1
InChIKeyQRBUGQMJMFAHKS-QHCPKHFHSA-N
MW351.90 g/mol
LogP4.57
Rot. Bonds4

About 6-chloro-4-[(S)-cyclohexylsulfinyl]-3-propyl-1H-quinolin-2-one

6-chloro-4-[(S)-cyclohexylsulfinyl]-3-propyl-1H-quinolin-2-one (PubChem CID 46937101) has the molecular formula C18H22ClNO2S and a molecular weight of 351.90 g/mol. Its IUPAC name is 6-chloro-4-[(S)-cyclohexylsulfinyl]-3-propyl-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-4-[(S)-cyclohexylsulfinyl]-3-propyl-1H-quinolin-2-one
PubChem CID46937101
Molecular FormulaC18H22ClNO2S
Molecular Weight351.90 g/mol
Exact Mass351.11
IUPAC Name6-chloro-4-[(S)-cyclohexylsulfinyl]-3-propyl-1H-quinolin-2-one
SMILESCCCc1c([S@@](=O)C2CCCCC2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C18H22ClNO2S/c1-2-6-14-17(23(22)13-7-4-3-5-8-13)15-11-12(19)9-10-16(15)20-18(14)21/h9-11,13H,2-8H2,1H3,(H,20,21)/t23-/m0/s1
InChIKeyQRBUGQMJMFAHKS-QHCPKHFHSA-N
XLogP4.57
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.90
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[(S)-cyclohexylsulfinyl]-3-propyl-1H-quinolin-2-one?
The IUPAC name of 6-chloro-4-[(S)-cyclohexylsulfinyl]-3-propyl-1H-quinolin-2-one (CID 46937101) is 6-chloro-4-[(S)-cyclohexylsulfinyl]-3-propyl-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-4-[(S)-cyclohexylsulfinyl]-3-propyl-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-4-[(S)-cyclohexylsulfinyl]-3-propyl-1H-quinolin-2-one is CCCc1c([S@@](=O)C2CCCCC2)c2cc(Cl)ccc2[nH]c1=O.
What is the InChIKey of 6-chloro-4-[(S)-cyclohexylsulfinyl]-3-propyl-1H-quinolin-2-one?
The InChIKey is QRBUGQMJMFAHKS-QHCPKHFHSA-N. The full InChI is InChI=1S/C18H22ClNO2S/c1-2-6-14-17(23(22)13-7-4-3-5-8-13)15-11-12(19)9-10-16(15)20-18(14)21/h9-11,13H,2-8H2,1H3,(H,20,21)/t23-/m0/s1.
What are the key properties of 6-chloro-4-[(S)-cyclohexylsulfinyl]-3-propyl-1H-quinolin-2-one?
6-chloro-4-[(S)-cyclohexylsulfinyl]-3-propyl-1H-quinolin-2-one has a molecular weight of 351.90 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[(S)-cyclohexylsulfinyl]-3-propyl-1H-quinolin-2-one is sourced from PubChem (CID 46937101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).