(E)-2,4-dimethylhex-1-ene-1-thiol

C8H16S — CID 158342028

IUPAC(E)-2,4-dimethylhex-1-ene-1-thiol
SMILESCCC(C)C/C(C)=C/S
InChIInChI=1S/C8H16S/c1-4-7(2)5-8(3)6-9/h6-7,9H,4-5H2,1-3H3/b8-6+
InChIKeyNBWRGYLXWLGDBC-SOFGYWHQSA-N
MW144.28 g/mol
LogP3.26
Rot. Bonds3

About (E)-2,4-dimethylhex-1-ene-1-thiol

(E)-2,4-dimethylhex-1-ene-1-thiol (PubChem CID 158342028) has the molecular formula C8H16S and a molecular weight of 144.28 g/mol. Its IUPAC name is (E)-2,4-dimethylhex-1-ene-1-thiol.

Molecular Properties

Compound Name(E)-2,4-dimethylhex-1-ene-1-thiol
PubChem CID158342028
Molecular FormulaC8H16S
Molecular Weight144.28 g/mol
Exact Mass144.10
IUPAC Name(E)-2,4-dimethylhex-1-ene-1-thiol
SMILESCCC(C)C/C(C)=C/S
InChIInChI=1S/C8H16S/c1-4-7(2)5-8(3)6-9/h6-7,9H,4-5H2,1-3H3/b8-6+
InChIKeyNBWRGYLXWLGDBC-SOFGYWHQSA-N
XLogP3.26
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.28
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

6-Octene-1-thiol, 3,7-dimethyl-
CID 13537624
2-Ethyl-4-(trifluoromethyl)pent-4-ene-1-thiol
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4-(1-Fluoroethyl)-4,5-dimethylhex-5-ene-1-thiol
CID 166941864
(6E)-3,7,11-trimethyldodeca-6,10-diene-1-thiol
CID 171109145
2-[(1R,2S)-2-(7-methyl-3-methylideneoctyl)cyclopropyl]ethanethiol
CID 171109146
3,11-Dimethyl-7-methylidenedodecane-1-thiol
CID 171109147
1-(2-Methylenecyclohexyl)butane-1-thiol
CID 11217648
2,4-Dimethylpent-4-ene-1-thiol
CID 11607916
(2-Methylidenecyclohexyl)methanethiol
CID 15633292
2-Butyl-4-pentenethiol
CID 129783071
1-Cyclohexyl-3-methyl-3-butene-1-thiol
CID 24973560
2,4,6-Trimethyloct-7-ene-1-thiol
CID 20298660

Frequently Asked Questions

What is the IUPAC name of (E)-2,4-dimethylhex-1-ene-1-thiol?
The IUPAC name of (E)-2,4-dimethylhex-1-ene-1-thiol (CID 158342028) is (E)-2,4-dimethylhex-1-ene-1-thiol.
What is the SMILES notation for (E)-2,4-dimethylhex-1-ene-1-thiol?
The canonical SMILES for (E)-2,4-dimethylhex-1-ene-1-thiol is CCC(C)C/C(C)=C/S.
What is the InChIKey of (E)-2,4-dimethylhex-1-ene-1-thiol?
The InChIKey is NBWRGYLXWLGDBC-SOFGYWHQSA-N. The full InChI is InChI=1S/C8H16S/c1-4-7(2)5-8(3)6-9/h6-7,9H,4-5H2,1-3H3/b8-6+.
What are the key properties of (E)-2,4-dimethylhex-1-ene-1-thiol?
(E)-2,4-dimethylhex-1-ene-1-thiol has a molecular weight of 144.28 g/mol, XLogP of 3.26, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,4-dimethylhex-1-ene-1-thiol is sourced from PubChem (CID 158342028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).