S-methyl 2-hydroxyoctanethioate

C9H18O2S — CID 14398437

IUPACS-methyl 2-hydroxyoctanethioate
SMILESCCCCCCC(O)C(=O)SC
InChIInChI=1S/C9H18O2S/c1-3-4-5-6-7-8(10)9(11)12-2/h8,10H,3-7H2,1-2H3
InChIKeyQETKEMDYQOOQDT-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.21
Rot. Bonds6

About S-methyl 2-hydroxyoctanethioate

S-methyl 2-hydroxyoctanethioate (PubChem CID 14398437) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is S-methyl 2-hydroxyoctanethioate.

Molecular Properties

Compound NameS-methyl 2-hydroxyoctanethioate
PubChem CID14398437
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC NameS-methyl 2-hydroxyoctanethioate
SMILESCCCCCCC(O)C(=O)SC
InChIInChI=1S/C9H18O2S/c1-3-4-5-6-7-8(10)9(11)12-2/h8,10H,3-7H2,1-2H3
InChIKeyQETKEMDYQOOQDT-UHFFFAOYSA-N
XLogP2.21
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-ethyl 12-hydroxydodecanethioate
CID 4110197
S-(tert-Butyl) 12-hydroxyoctadecanethioate
CID 545752
beta-Hydroxydecanoyl thiol
CID 87651352
S-tert-butyl (3S)-3-hydroxynonanethioate
CID 10933801
S-ethyl (3R)-3-hydroxynonanethioate
CID 11009449
9-(1-Hydroxyethyl)thionan-2-one
CID 134855553
S-ethyl 3-hydroxydodecanethioate
CID 19922592
2-hydroxyhexadecanethioic S-acid
CID 57073976
3-Hydroxy-4-(thiolan-2-yl)butan-2-one
CID 68012669
(2S)-2-hydroxy-3-sulfanylidenetetradecanethioic S-acid
CID 87425157
3-Ethylsulfanyl-2-hydroxyoctanoic acid
CID 87641985
S-ethyl octanethioate;octan-2-ol
CID 88029141

Frequently Asked Questions

What is the IUPAC name of S-methyl 2-hydroxyoctanethioate?
The IUPAC name of S-methyl 2-hydroxyoctanethioate (CID 14398437) is S-methyl 2-hydroxyoctanethioate.
What is the SMILES notation for S-methyl 2-hydroxyoctanethioate?
The canonical SMILES for S-methyl 2-hydroxyoctanethioate is CCCCCCC(O)C(=O)SC.
What is the InChIKey of S-methyl 2-hydroxyoctanethioate?
The InChIKey is QETKEMDYQOOQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-3-4-5-6-7-8(10)9(11)12-2/h8,10H,3-7H2,1-2H3.
What are the key properties of S-methyl 2-hydroxyoctanethioate?
S-methyl 2-hydroxyoctanethioate has a molecular weight of 190.31 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-methyl 2-hydroxyoctanethioate is sourced from PubChem (CID 14398437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).