S-phenyl 3-hydroxy-2-methylidenehexanethioate

C13H16O2S — CID 102028175

IUPACS-phenyl 3-hydroxy-2-methylidenehexanethioate
SMILESC=C(C(=O)Sc1ccccc1)C(O)CCC
InChIInChI=1S/C13H16O2S/c1-3-7-12(14)10(2)13(15)16-11-8-5-4-6-9-11/h4-6,8-9,12,14H,2-3,7H2,1H3
InChIKeyURRYGJPACKRTOF-UHFFFAOYSA-N
MW236.34 g/mol
LogP3.02
Rot. Bonds5

About S-phenyl 3-hydroxy-2-methylidenehexanethioate

S-phenyl 3-hydroxy-2-methylidenehexanethioate (PubChem CID 102028175) has the molecular formula C13H16O2S and a molecular weight of 236.34 g/mol. Its IUPAC name is S-phenyl 3-hydroxy-2-methylidenehexanethioate.

Molecular Properties

Compound NameS-phenyl 3-hydroxy-2-methylidenehexanethioate
PubChem CID102028175
Molecular FormulaC13H16O2S
Molecular Weight236.34 g/mol
Exact Mass236.09
IUPAC NameS-phenyl 3-hydroxy-2-methylidenehexanethioate
SMILESC=C(C(=O)Sc1ccccc1)C(O)CCC
InChIInChI=1S/C13H16O2S/c1-3-7-12(14)10(2)13(15)16-11-8-5-4-6-9-11/h4-6,8-9,12,14H,2-3,7H2,1H3
InChIKeyURRYGJPACKRTOF-UHFFFAOYSA-N
XLogP3.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-S-(2-Fluorophenyl) 2-fluoro-3-hydroxy-5-methylhexanethioate
CID 102533773
6-(2-Fluorophenylthio)-4-hydroxy-2-heptanone
CID 14692819
6-(3-Fluorophenylthio)-4-hydroxy-2-heptanone
CID 14883917
S-phenyl (2R,3S)-3-hydroxy-2,4-dimethylpentanethioate
CID 12583875
S-phenyl (2R,3S)-3-hydroxy-2-methyloctanethioate
CID 13262358
S-phenyl (2R,3S)-3-hydroxy-2-methylhexanethioate
CID 15091694
S-phenyl (2S,3R)-3-hydroxy-2,4-dimethylpentanethioate
CID 71355001
S-phenyl 3-hydroxy-4,4-dimethylpentanethioate
CID 86239541
S-phenyl (2R,3R)-3-hydroxy-2-methylhexanethioate
CID 101145103
S-phenyl (2S,3R)-3-hydroxy-2,5-dimethylhexanethioate
CID 102351020
(4R)-4-hydroxy-4-(1-phenylsulfanylcyclopropyl)butan-2-one
CID 102470042
3-Phenylmercapto-4-hydroxy-3-methylbutan-2-one
CID 129797643

Frequently Asked Questions

What is the IUPAC name of S-phenyl 3-hydroxy-2-methylidenehexanethioate?
The IUPAC name of S-phenyl 3-hydroxy-2-methylidenehexanethioate (CID 102028175) is S-phenyl 3-hydroxy-2-methylidenehexanethioate.
What is the SMILES notation for S-phenyl 3-hydroxy-2-methylidenehexanethioate?
The canonical SMILES for S-phenyl 3-hydroxy-2-methylidenehexanethioate is C=C(C(=O)Sc1ccccc1)C(O)CCC.
What is the InChIKey of S-phenyl 3-hydroxy-2-methylidenehexanethioate?
The InChIKey is URRYGJPACKRTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O2S/c1-3-7-12(14)10(2)13(15)16-11-8-5-4-6-9-11/h4-6,8-9,12,14H,2-3,7H2,1H3.
What are the key properties of S-phenyl 3-hydroxy-2-methylidenehexanethioate?
S-phenyl 3-hydroxy-2-methylidenehexanethioate has a molecular weight of 236.34 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl 3-hydroxy-2-methylidenehexanethioate is sourced from PubChem (CID 102028175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).