S-methyl 3-hydroxy-2,4-dimethylhexanethioate

C9H18O2S — CID 89276840

IUPACS-methyl 3-hydroxy-2,4-dimethylhexanethioate
SMILESCCC(C)C(O)C(C)C(=O)SC
InChIInChI=1S/C9H18O2S/c1-5-6(2)8(10)7(3)9(11)12-4/h6-8,10H,5H2,1-4H3
InChIKeyFPARHAFSXJFYCC-UHFFFAOYSA-N
MW190.31 g/mol
LogP1.92
Rot. Bonds4

About S-methyl 3-hydroxy-2,4-dimethylhexanethioate

S-methyl 3-hydroxy-2,4-dimethylhexanethioate (PubChem CID 89276840) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is S-methyl 3-hydroxy-2,4-dimethylhexanethioate.

Molecular Properties

Compound NameS-methyl 3-hydroxy-2,4-dimethylhexanethioate
PubChem CID89276840
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC NameS-methyl 3-hydroxy-2,4-dimethylhexanethioate
SMILESCCC(C)C(O)C(C)C(=O)SC
InChIInChI=1S/C9H18O2S/c1-5-6(2)8(10)7(3)9(11)12-4/h6-8,10H,5H2,1-4H3
InChIKeyFPARHAFSXJFYCC-UHFFFAOYSA-N
XLogP1.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-methyl 2-hydroxybutanethioate
CID 14398434
2-[(1S,2S)-1-hydroxy-2-methylbutyl]propanedioic acid
CID 87479326
5-methylheptane-3,4-diol
CID 21486220
(E,3S,4R,5R)-3,5-dimethyl-6-trimethylsilyloxyoct-6-en-4-ol
CID 10490532
methyl 3-hydroxy-4-methyl-2-propan-2-ylhexanoate
CID 62397567
(2R)-2-amino-4-methylhexan-3-ol
CID 164643928
(2S,3R)-2,4-dimethylhexane-1,3-diol
CID 130918298
(2S,3R,4S)-2,4-dimethylhexane-1,3-diol
CID 10931577
(3R,4R,5S)-3,5-dimethylhept-1-en-4-ol
CID 12703990
2,4,6,7-tetramethylnonan-5-ol
CID 156689826
3-hydroxy-2,4,6-trimethyloctanoic acid
CID 14753157
silyl 2-hydroxy-3-methylpentanoate
CID 174467796

Frequently Asked Questions

What is the IUPAC name of S-methyl 3-hydroxy-2,4-dimethylhexanethioate?
The IUPAC name of S-methyl 3-hydroxy-2,4-dimethylhexanethioate (CID 89276840) is S-methyl 3-hydroxy-2,4-dimethylhexanethioate.
What is the SMILES notation for S-methyl 3-hydroxy-2,4-dimethylhexanethioate?
The canonical SMILES for S-methyl 3-hydroxy-2,4-dimethylhexanethioate is CCC(C)C(O)C(C)C(=O)SC.
What is the InChIKey of S-methyl 3-hydroxy-2,4-dimethylhexanethioate?
The InChIKey is FPARHAFSXJFYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-5-6(2)8(10)7(3)9(11)12-4/h6-8,10H,5H2,1-4H3.
What are the key properties of S-methyl 3-hydroxy-2,4-dimethylhexanethioate?
S-methyl 3-hydroxy-2,4-dimethylhexanethioate has a molecular weight of 190.31 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 3-hydroxy-2,4-dimethylhexanethioate is sourced from PubChem (CID 89276840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).