2-[(1S,2S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopropyl]ethanethiol

C15H26S — CID 171109148

IUPAC2-[(1S,2S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopropyl]ethanethiol
SMILESCC(C)=CCC/C(C)=C/C[C@@H]1C[C@H]1CCS
InChIInChI=1S/C15H26S/c1-12(2)5-4-6-13(3)7-8-14-11-15(14)9-10-16/h5,7,14-16H,4,6,8-11H2,1-3H3/b13-7+/t14-,15-/m1/s1
InChIKeyIJUHCTOCWUTCGH-PHIGAYBXSA-N
MW238.44 g/mol
LogP5.03
Rot. Bonds7

About 2-[(1S,2S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopropyl]ethanethiol

2-[(1S,2S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopropyl]ethanethiol (PubChem CID 171109148) has the molecular formula C15H26S and a molecular weight of 238.44 g/mol. Its IUPAC name is 2-[(1S,2S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopropyl]ethanethiol.

Molecular Properties

Compound Name2-[(1S,2S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopropyl]ethanethiol
PubChem CID171109148
Molecular FormulaC15H26S
Molecular Weight238.44 g/mol
Exact Mass238.18
IUPAC Name2-[(1S,2S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopropyl]ethanethiol
SMILESCC(C)=CCC/C(C)=C/C[C@@H]1C[C@H]1CCS
InChIInChI=1S/C15H26S/c1-12(2)5-4-6-13(3)7-8-14-11-15(14)9-10-16/h5,7,14-16H,4,6,8-11H2,1-3H3/b13-7+/t14-,15-/m1/s1
InChIKeyIJUHCTOCWUTCGH-PHIGAYBXSA-N
XLogP5.03
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500238.44
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[(1S,2S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopropyl]ethanethiol with MolForge

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Related Compounds

6-Octene-1-thiol, 3,7-dimethyl-
CID 13537624
(6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-ene-1,2-dithiol
CID 129665814
Menthenethiol
CID 54383830
1-p-Menthene-9-thiol
CID 59610016
2-Cyclohexene-1-methanethiol, 2,6,6-trimethyl-
CID 21156049
[(1R)-2,6,6-trimethylcyclohex-2-en-1-yl]methanethiol
CID 3085622
(E)-3,7,11,15-tetramethylhexadec-2-ene-1-thiol
CID 11324432
8-(Tert-butyldisulfanyl)-2,6-dimethyloct-2-ene
CID 162715137
(6E)-3,7,11-trimethyldodeca-6,10-diene-1-thiol
CID 171109145
2-[(1R,2S)-2-(7-methyl-3-methylideneoctyl)cyclopropyl]ethanethiol
CID 171109146
(E)-3,7,11-trimethyldodec-6-ene-1-thiol
CID 171109149
2-(2,6-Dimethylhept-5-enyl)thiirane
CID 12363492

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopropyl]ethanethiol?
The IUPAC name of 2-[(1S,2S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopropyl]ethanethiol (CID 171109148) is 2-[(1S,2S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopropyl]ethanethiol.
What is the SMILES notation for 2-[(1S,2S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopropyl]ethanethiol?
The canonical SMILES for 2-[(1S,2S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopropyl]ethanethiol is CC(C)=CCC/C(C)=C/C[C@@H]1C[C@H]1CCS.
What is the InChIKey of 2-[(1S,2S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopropyl]ethanethiol?
The InChIKey is IJUHCTOCWUTCGH-PHIGAYBXSA-N. The full InChI is InChI=1S/C15H26S/c1-12(2)5-4-6-13(3)7-8-14-11-15(14)9-10-16/h5,7,14-16H,4,6,8-11H2,1-3H3/b13-7+/t14-,15-/m1/s1.
What are the key properties of 2-[(1S,2S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopropyl]ethanethiol?
2-[(1S,2S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopropyl]ethanethiol has a molecular weight of 238.44 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]cyclopropyl]ethanethiol is sourced from PubChem (CID 171109148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).