S-(2-hydroxyoct-7-enyl) ethanethioate

C10H18O2S — CID 19707540

IUPACS-(2-hydroxyoct-7-enyl) ethanethioate
SMILESC=CCCCCC(O)CSC(C)=O
InChIInChI=1S/C10H18O2S/c1-3-4-5-6-7-10(12)8-13-9(2)11/h3,10,12H,1,4-8H2,2H3
InChIKeyMUEASDBKFDNREW-UHFFFAOYSA-N
MW202.32 g/mol
LogP2.37
Rot. Bonds7

About S-(2-hydroxyoct-7-enyl) ethanethioate

S-(2-hydroxyoct-7-enyl) ethanethioate (PubChem CID 19707540) has the molecular formula C10H18O2S and a molecular weight of 202.32 g/mol. Its IUPAC name is S-(2-hydroxyoct-7-enyl) ethanethioate.

Molecular Properties

Compound NameS-(2-hydroxyoct-7-enyl) ethanethioate
PubChem CID19707540
Molecular FormulaC10H18O2S
Molecular Weight202.32 g/mol
Exact Mass202.10
IUPAC NameS-(2-hydroxyoct-7-enyl) ethanethioate
SMILESC=CCCCCC(O)CSC(C)=O
InChIInChI=1S/C10H18O2S/c1-3-4-5-6-7-10(12)8-13-9(2)11/h3,10,12H,1,4-8H2,2H3
InChIKeyMUEASDBKFDNREW-UHFFFAOYSA-N
XLogP2.37
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.32
LogP ≤ 52.37
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'}

Analyze S-(2-hydroxyoct-7-enyl) ethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-(2-but-3-enyl-1,3-dithian-2-yl)propan-2-ol
CID 14358973
(E)-1-propan-2-ylsulfanyloct-1-en-4-ol
CID 134906210
3-Propan-2-ylsulfanyloct-1-en-4-ol
CID 134978989
S-(2-hydroxydec-9-enyl) ethanethioate
CID 19707542
S-(2-hydroxyhex-5-enyl) ethanethioate
CID 19707543
7-Thia-tetradecan-5-ene-1-ol
CID 53643999
7-Propylsulfanylhept-1-en-4-ol
CID 57677899
1-(2-Hydroxyhex-5-enylsulfanyl)hex-5-en-2-ol
CID 87503904
8-Prop-2-enylsulfanyloctan-3-ol
CID 87533153
7-Prop-2-enylsulfanylheptan-2-ol
CID 87533160
1-Prop-2-enylsulfanyloct-7-en-1-ol
CID 87990560
5-(8-Hydroxyoct-1-en-4-ylsulfanyl)oct-7-en-1-ol
CID 88598651

Frequently Asked Questions

What is the IUPAC name of S-(2-hydroxyoct-7-enyl) ethanethioate?
The IUPAC name of S-(2-hydroxyoct-7-enyl) ethanethioate (CID 19707540) is S-(2-hydroxyoct-7-enyl) ethanethioate.
What is the SMILES notation for S-(2-hydroxyoct-7-enyl) ethanethioate?
The canonical SMILES for S-(2-hydroxyoct-7-enyl) ethanethioate is C=CCCCCC(O)CSC(C)=O.
What is the InChIKey of S-(2-hydroxyoct-7-enyl) ethanethioate?
The InChIKey is MUEASDBKFDNREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O2S/c1-3-4-5-6-7-10(12)8-13-9(2)11/h3,10,12H,1,4-8H2,2H3.
What are the key properties of S-(2-hydroxyoct-7-enyl) ethanethioate?
S-(2-hydroxyoct-7-enyl) ethanethioate has a molecular weight of 202.32 g/mol, XLogP of 2.37, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for S-(2-hydroxyoct-7-enyl) ethanethioate is sourced from PubChem (CID 19707540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).