S-(3-chlorophenyl) (Z,12R)-12-hydroxyoctadec-9-enethioate

C24H37ClO2S — CID 56935545

IUPACS-(3-chlorophenyl) (Z,12R)-12-hydroxyoctadec-9-enethioate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)Sc1cccc(Cl)c1
InChIInChI=1S/C24H37ClO2S/c1-2-3-4-11-16-22(26)17-12-9-7-5-6-8-10-13-19-24(27)28-23-18-14-15-21(25)20-23/h9,12,14-15,18,20,22,26H,2-8,10-11,13,16-17,19H2,1H3/b12-9-/t22-/m1/s1
InChIKeyAYGPWUCIYHHDSG-REBWPMHBSA-N
MW425.08 g/mol
LogP7.97
Rot. Bonds16

About S-(3-chlorophenyl) (Z,12R)-12-hydroxyoctadec-9-enethioate

S-(3-chlorophenyl) (Z,12R)-12-hydroxyoctadec-9-enethioate (PubChem CID 56935545) has the molecular formula C24H37ClO2S and a molecular weight of 425.08 g/mol. Its IUPAC name is S-(3-chlorophenyl) (Z,12R)-12-hydroxyoctadec-9-enethioate.

Molecular Properties

Compound NameS-(3-chlorophenyl) (Z,12R)-12-hydroxyoctadec-9-enethioate
PubChem CID56935545
Molecular FormulaC24H37ClO2S
Molecular Weight425.08 g/mol
Exact Mass424.22
IUPAC NameS-(3-chlorophenyl) (Z,12R)-12-hydroxyoctadec-9-enethioate
SMILESCCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)Sc1cccc(Cl)c1
InChIInChI=1S/C24H37ClO2S/c1-2-3-4-11-16-22(26)17-12-9-7-5-6-8-10-13-19-24(27)28-23-18-14-15-21(25)20-23/h9,12,14-15,18,20,22,26H,2-8,10-11,13,16-17,19H2,1H3/b12-9-/t22-/m1/s1
InChIKeyAYGPWUCIYHHDSG-REBWPMHBSA-N
XLogP7.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.08
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(7R,9Z,26Z,29R)-7,29-dihydroxypentatriaconta-9,26-dien-18-one
CID 166138272
sodium (Z,12R)-12-hydroxyoctadec-9-enoate
CID 23687338
strontium bis((Z,12R)-12-hydroxyoctadec-9-enoate)
CID 139794810
potassium (12R)-12-hydroxyoctadec-9-enoate
CID 57353383
12-hydroxyhenicos-14-enoic acid
CID 169277303
12-hydroxyicos-14-enoic acid
CID 169277255
(Z)-12-hydroxyoctadec-9-enoic acid
CID 5282942
(Z)-7-hydroxyoctadec-9-enoic acid
CID 101326222
10-hydroxytricosa-12,15-dienoic acid
CID 169277481
(E,10S)-henicos-7-en-10-ol
CID 14607531
aluminum;tris((Z,12R)-12-hydroxyoctadec-9-enoate);zinc
CID 173148136
16-hydroxytriaconta-18,21-dienoic acid
CID 169276960

Frequently Asked Questions

What is the IUPAC name of S-(3-chlorophenyl) (Z,12R)-12-hydroxyoctadec-9-enethioate?
The IUPAC name of S-(3-chlorophenyl) (Z,12R)-12-hydroxyoctadec-9-enethioate (CID 56935545) is S-(3-chlorophenyl) (Z,12R)-12-hydroxyoctadec-9-enethioate.
What is the SMILES notation for S-(3-chlorophenyl) (Z,12R)-12-hydroxyoctadec-9-enethioate?
The canonical SMILES for S-(3-chlorophenyl) (Z,12R)-12-hydroxyoctadec-9-enethioate is CCCCCC[C@@H](O)C/C=C\CCCCCCCC(=O)Sc1cccc(Cl)c1.
What is the InChIKey of S-(3-chlorophenyl) (Z,12R)-12-hydroxyoctadec-9-enethioate?
The InChIKey is AYGPWUCIYHHDSG-REBWPMHBSA-N. The full InChI is InChI=1S/C24H37ClO2S/c1-2-3-4-11-16-22(26)17-12-9-7-5-6-8-10-13-19-24(27)28-23-18-14-15-21(25)20-23/h9,12,14-15,18,20,22,26H,2-8,10-11,13,16-17,19H2,1H3/b12-9-/t22-/m1/s1.
What are the key properties of S-(3-chlorophenyl) (Z,12R)-12-hydroxyoctadec-9-enethioate?
S-(3-chlorophenyl) (Z,12R)-12-hydroxyoctadec-9-enethioate has a molecular weight of 425.08 g/mol, XLogP of 7.97, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(3-chlorophenyl) (Z,12R)-12-hydroxyoctadec-9-enethioate is sourced from PubChem (CID 56935545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).