S-ethyl (E,5S)-5,7-dimethyloct-3-enethioate

C12H22OS — CID 46939082

IUPACS-ethyl (E,5S)-5,7-dimethyloct-3-enethioate
SMILESCCSC(=O)C/C=C/[C@@H](C)CC(C)C
InChIInChI=1S/C12H22OS/c1-5-14-12(13)8-6-7-11(4)9-10(2)3/h6-7,10-11H,5,8-9H2,1-4H3/b7-6+/t11-/m1/s1
InChIKeyVCXZWJMODRBCPD-XUIVZRPNSA-N
MW214.37 g/mol
LogP3.89
Rot. Bonds6

About S-ethyl (E,5S)-5,7-dimethyloct-3-enethioate

S-ethyl (E,5S)-5,7-dimethyloct-3-enethioate (PubChem CID 46939082) has the molecular formula C12H22OS and a molecular weight of 214.37 g/mol. Its IUPAC name is S-ethyl (E,5S)-5,7-dimethyloct-3-enethioate.

Molecular Properties

Compound NameS-ethyl (E,5S)-5,7-dimethyloct-3-enethioate
PubChem CID46939082
Molecular FormulaC12H22OS
Molecular Weight214.37 g/mol
Exact Mass214.14
IUPAC NameS-ethyl (E,5S)-5,7-dimethyloct-3-enethioate
SMILESCCSC(=O)C/C=C/[C@@H](C)CC(C)C
InChIInChI=1S/C12H22OS/c1-5-14-12(13)8-6-7-11(4)9-10(2)3/h6-7,10-11H,5,8-9H2,1-4H3/b7-6+/t11-/m1/s1
InChIKeyVCXZWJMODRBCPD-XUIVZRPNSA-N
XLogP3.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.37
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze S-ethyl (E,5S)-5,7-dimethyloct-3-enethioate 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

S-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl] propanethioate
CID 44458996
1-{[(Cyclopent-3-en-1-yl)methyl]sulfanyl}ethan-1-one
CID 145913323
S-ethyl (E,5S)-5-methylnon-3-enethioate
CID 101524439
S-ethyl (E,5S,7S,9S)-5,7,9-trimethyltridec-3-enethioate
CID 179010744
S-ethyl (E,5R,7S,9S)-5,7,9-trimethyltridec-3-enethioate
CID 179010745
4-[(Z)-hex-3-enyl]sulfanyl-4-methylpentan-2-one
CID 139449906
4-methyl-4-[(Z)-non-6-enyl]sulfanylpentan-2-one
CID 139449911
S-ethyl (E,5R)-5-methyloct-2-enethioate
CID 11788891
1-(5-Tert-butyl-2,5-dihydrothiophen-2-yl)-2,2-dimethylpropan-1-one
CID 12513621
1-(3,5-dimethyl-3,6-dihydro-2H-thiopyran-2-yl)ethanone
CID 12604266
S-ethyl (E)-5-methylnon-3-enethioate
CID 134858368
S-ethyl cyclohexa-2,4-diene-1-carbothioate
CID 146167775

Frequently Asked Questions

What is the IUPAC name of S-ethyl (E,5S)-5,7-dimethyloct-3-enethioate?
The IUPAC name of S-ethyl (E,5S)-5,7-dimethyloct-3-enethioate (CID 46939082) is S-ethyl (E,5S)-5,7-dimethyloct-3-enethioate.
What is the SMILES notation for S-ethyl (E,5S)-5,7-dimethyloct-3-enethioate?
The canonical SMILES for S-ethyl (E,5S)-5,7-dimethyloct-3-enethioate is CCSC(=O)C/C=C/[C@@H](C)CC(C)C.
What is the InChIKey of S-ethyl (E,5S)-5,7-dimethyloct-3-enethioate?
The InChIKey is VCXZWJMODRBCPD-XUIVZRPNSA-N. The full InChI is InChI=1S/C12H22OS/c1-5-14-12(13)8-6-7-11(4)9-10(2)3/h6-7,10-11H,5,8-9H2,1-4H3/b7-6+/t11-/m1/s1.
What are the key properties of S-ethyl (E,5S)-5,7-dimethyloct-3-enethioate?
S-ethyl (E,5S)-5,7-dimethyloct-3-enethioate has a molecular weight of 214.37 g/mol, XLogP of 3.89, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for S-ethyl (E,5S)-5,7-dimethyloct-3-enethioate is sourced from PubChem (CID 46939082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).