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

C26H41ClO2S — CID 10928511

IUPAC(Z)-1-chloro-1-(4-methylphenyl)sulfinylnonadec-10-en-2-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(Cl)S(=O)c1ccc(C)cc1
InChIInChI=1S/C26H41ClO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(28)26(27)30(29)24-21-19-23(2)20-22-24/h10-11,19-22,26H,3-9,12-18H2,1-2H3/b11-10-
InChIKeyUQVMPBVZIULLHL-KHPPLWFESA-N
MW453.13 g/mol
LogP8.27
Rot. Bonds18

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

(Z)-1-chloro-1-(4-methylphenyl)sulfinylnonadec-10-en-2-one (PubChem CID 10928511) has the molecular formula C26H41ClO2S and a molecular weight of 453.13 g/mol. Its IUPAC name is (Z)-1-chloro-1-(4-methylphenyl)sulfinylnonadec-10-en-2-one.

Molecular Properties

Compound Name(Z)-1-chloro-1-(4-methylphenyl)sulfinylnonadec-10-en-2-one
PubChem CID10928511
Molecular FormulaC26H41ClO2S
Molecular Weight453.13 g/mol
Exact Mass452.25
IUPAC Name(Z)-1-chloro-1-(4-methylphenyl)sulfinylnonadec-10-en-2-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)C(Cl)S(=O)c1ccc(C)cc1
InChIInChI=1S/C26H41ClO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(28)26(27)30(29)24-21-19-23(2)20-22-24/h10-11,19-22,26H,3-9,12-18H2,1-2H3/b11-10-
InChIKeyUQVMPBVZIULLHL-KHPPLWFESA-N
XLogP8.27
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.13
LogP ≤ 58.27
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)sulfinylnonadec-10-en-2-one?
The IUPAC name of (Z)-1-chloro-1-(4-methylphenyl)sulfinylnonadec-10-en-2-one (CID 10928511) is (Z)-1-chloro-1-(4-methylphenyl)sulfinylnonadec-10-en-2-one.
What is the SMILES notation for (Z)-1-chloro-1-(4-methylphenyl)sulfinylnonadec-10-en-2-one?
The canonical SMILES for (Z)-1-chloro-1-(4-methylphenyl)sulfinylnonadec-10-en-2-one is CCCCCCCC/C=C\CCCCCCCC(=O)C(Cl)S(=O)c1ccc(C)cc1.
What is the InChIKey of (Z)-1-chloro-1-(4-methylphenyl)sulfinylnonadec-10-en-2-one?
The InChIKey is UQVMPBVZIULLHL-KHPPLWFESA-N. The full InChI is InChI=1S/C26H41ClO2S/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-25(28)26(27)30(29)24-21-19-23(2)20-22-24/h10-11,19-22,26H,3-9,12-18H2,1-2H3/b11-10-.
What are the key properties of (Z)-1-chloro-1-(4-methylphenyl)sulfinylnonadec-10-en-2-one?
(Z)-1-chloro-1-(4-methylphenyl)sulfinylnonadec-10-en-2-one has a molecular weight of 453.13 g/mol, XLogP of 8.27, 18 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)sulfinylnonadec-10-en-2-one is sourced from PubChem (CID 10928511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).