S-(4-chlorophenyl) decanethioate

C16H23ClOS — CID 71395565

IUPACS-(4-chlorophenyl) decanethioate
SMILESCCCCCCCCCC(=O)Sc1ccc(Cl)cc1
InChIInChI=1S/C16H23ClOS/c1-2-3-4-5-6-7-8-9-16(18)19-15-12-10-14(17)11-13-15/h10-13H,2-9H2,1H3
InChIKeyCYISFOKLOSGXDM-UHFFFAOYSA-N
MW298.88 g/mol
LogP6.10
Rot. Bonds9

About S-(4-chlorophenyl) decanethioate

S-(4-chlorophenyl) decanethioate (PubChem CID 71395565) has the molecular formula C16H23ClOS and a molecular weight of 298.88 g/mol. Its IUPAC name is S-(4-chlorophenyl) decanethioate.

Molecular Properties

Compound NameS-(4-chlorophenyl) decanethioate
PubChem CID71395565
Molecular FormulaC16H23ClOS
Molecular Weight298.88 g/mol
Exact Mass298.12
IUPAC NameS-(4-chlorophenyl) decanethioate
SMILESCCCCCCCCCC(=O)Sc1ccc(Cl)cc1
InChIInChI=1S/C16H23ClOS/c1-2-3-4-5-6-7-8-9-16(18)19-15-12-10-14(17)11-13-15/h10-13H,2-9H2,1H3
InChIKeyCYISFOKLOSGXDM-UHFFFAOYSA-N
XLogP6.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.88
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-[4-(4-decylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-heptylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-hexylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-nonylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-octylsulfanylphenyl)phenyl] octanethioate;S-[4-(4-pentylsulfanylphenyl)phenyl] octanethioate
CID 173395530
1-(4-chlorophenyl)octadecan-1-one
CID 3660100
1-(4-chlorophenyl)heptan-1-one
CID 12510889
1-chloro-4-[(Z)-1-phenylsulfanyldec-1-en-2-yl]sulfanylbenzene
CID 134935365
N-(4-chlorophenyl)tridecanamide
CID 4195215
butyl 3-(4-chlorophenyl)sulfanylpropanoate
CID 16750592
1-(4-chlorophenyl)-3-(octanoylamino)urea
CID 4170220
S-(4-fluorophenyl) 2-methylideneoctanethioate
CID 11021837
1-(5-chloro-2-fluorophenyl)octan-1-one
CID 114885192
1-(4-chlorophenyl)sulfanylpentan-2-one
CID 62041671
S-(3-chlorophenyl) (Z,12R)-12-hydroxyoctadec-9-enethioate
CID 56935545
S-(4-chlorophenyl) 4-butoxy-3,5-dichlorobenzenecarbothioate
CID 18848365

Frequently Asked Questions

What is the IUPAC name of S-(4-chlorophenyl) decanethioate?
The IUPAC name of S-(4-chlorophenyl) decanethioate (CID 71395565) is S-(4-chlorophenyl) decanethioate.
What is the SMILES notation for S-(4-chlorophenyl) decanethioate?
The canonical SMILES for S-(4-chlorophenyl) decanethioate is CCCCCCCCCC(=O)Sc1ccc(Cl)cc1.
What is the InChIKey of S-(4-chlorophenyl) decanethioate?
The InChIKey is CYISFOKLOSGXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClOS/c1-2-3-4-5-6-7-8-9-16(18)19-15-12-10-14(17)11-13-15/h10-13H,2-9H2,1H3.
What are the key properties of S-(4-chlorophenyl) decanethioate?
S-(4-chlorophenyl) decanethioate has a molecular weight of 298.88 g/mol, XLogP of 6.10, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-(4-chlorophenyl) decanethioate is sourced from PubChem (CID 71395565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).