(Z)-1-chloro-1-(4-methylphenyl)sulfinyloctadec-10-en-2-one

C25H39ClO2S — CID 134876087

IUPAC(Z)-1-chloro-1-(4-methylphenyl)sulfinyloctadec-10-en-2-one
SMILESCCCCCCC/C=C\CCCCCCCC(=O)C(Cl)S(=O)c1ccc(C)cc1
InChIInChI=1S/C25H39ClO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(27)25(26)29(28)23-20-18-22(2)19-21-23/h9-10,18-21,25H,3-8,11-17H2,1-2H3/b10-9-
InChIKeyQMDXNMRJBGCRBR-KTKRTIGZSA-N
MW439.11 g/mol
LogP7.88
Rot. Bonds17

About (Z)-1-chloro-1-(4-methylphenyl)sulfinyloctadec-10-en-2-one

(Z)-1-chloro-1-(4-methylphenyl)sulfinyloctadec-10-en-2-one (PubChem CID 134876087) has the molecular formula C25H39ClO2S and a molecular weight of 439.11 g/mol. Its IUPAC name is (Z)-1-chloro-1-(4-methylphenyl)sulfinyloctadec-10-en-2-one.

Molecular Properties

Compound Name(Z)-1-chloro-1-(4-methylphenyl)sulfinyloctadec-10-en-2-one
PubChem CID134876087
Molecular FormulaC25H39ClO2S
Molecular Weight439.11 g/mol
Exact Mass438.24
IUPAC Name(Z)-1-chloro-1-(4-methylphenyl)sulfinyloctadec-10-en-2-one
SMILESCCCCCCC/C=C\CCCCCCCC(=O)C(Cl)S(=O)c1ccc(C)cc1
InChIInChI=1S/C25H39ClO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(27)25(26)29(28)23-20-18-22(2)19-21-23/h9-10,18-21,25H,3-8,11-17H2,1-2H3/b10-9-
InChIKeyQMDXNMRJBGCRBR-KTKRTIGZSA-N
XLogP7.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.11
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-chloro-1-(4-methylphenyl)sulfinyloctadec-10-en-2-one?
The IUPAC name of (Z)-1-chloro-1-(4-methylphenyl)sulfinyloctadec-10-en-2-one (CID 134876087) is (Z)-1-chloro-1-(4-methylphenyl)sulfinyloctadec-10-en-2-one.
What is the SMILES notation for (Z)-1-chloro-1-(4-methylphenyl)sulfinyloctadec-10-en-2-one?
The canonical SMILES for (Z)-1-chloro-1-(4-methylphenyl)sulfinyloctadec-10-en-2-one is CCCCCCC/C=C\CCCCCCCC(=O)C(Cl)S(=O)c1ccc(C)cc1.
What is the InChIKey of (Z)-1-chloro-1-(4-methylphenyl)sulfinyloctadec-10-en-2-one?
The InChIKey is QMDXNMRJBGCRBR-KTKRTIGZSA-N. The full InChI is InChI=1S/C25H39ClO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24(27)25(26)29(28)23-20-18-22(2)19-21-23/h9-10,18-21,25H,3-8,11-17H2,1-2H3/b10-9-.
What are the key properties of (Z)-1-chloro-1-(4-methylphenyl)sulfinyloctadec-10-en-2-one?
(Z)-1-chloro-1-(4-methylphenyl)sulfinyloctadec-10-en-2-one has a molecular weight of 439.11 g/mol, XLogP of 7.88, 17 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-chloro-1-(4-methylphenyl)sulfinyloctadec-10-en-2-one is sourced from PubChem (CID 134876087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).