2-ethyl-3-methylhept-2-ene-1-thiol

C10H20S — CID 54029786

IUPAC2-ethyl-3-methylhept-2-ene-1-thiol
SMILESCCCCC(C)=C(CC)CS
InChIInChI=1S/C10H20S/c1-4-6-7-9(3)10(5-2)8-11/h11H,4-8H2,1-3H3
InChIKeyLETMNLMYYNYRFC-UHFFFAOYSA-N
MW172.34 g/mol
LogP3.83
Rot. Bonds5

About 2-ethyl-3-methylhept-2-ene-1-thiol

2-ethyl-3-methylhept-2-ene-1-thiol (PubChem CID 54029786) has the molecular formula C10H20S and a molecular weight of 172.34 g/mol. Its IUPAC name is 2-ethyl-3-methylhept-2-ene-1-thiol.

Molecular Properties

Compound Name2-ethyl-3-methylhept-2-ene-1-thiol
PubChem CID54029786
Molecular FormulaC10H20S
Molecular Weight172.34 g/mol
Exact Mass172.13
IUPAC Name2-ethyl-3-methylhept-2-ene-1-thiol
SMILESCCCCC(C)=C(CC)CS
InChIInChI=1S/C10H20S/c1-4-6-7-9(3)10(5-2)8-11/h11H,4-8H2,1-3H3
InChIKeyLETMNLMYYNYRFC-UHFFFAOYSA-N
XLogP3.83
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.34
LogP ≤ 53.83
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'}

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Related Compounds

Thiogeraniol
CID 6365572
3,7-Dimethylocta-2,6-diene-1-thiol
CID 61983
(Z)-3,7-Dimethylocta-2,6-diene-1-thiol
CID 6435868
(2E,6E)-3,7,11-trimethyldodeca-2,6,10-triene-1-thiol
CID 446838
3,7,11-Trimethyl-2,6,10-dodecatriene-1-thiol
CID 53439773
(2E,6E)-3,7,11-trimethyldodeca-2,6,11-triene-1-thiol
CID 171109150
(3E)-4,8-dimethylnona-3,7-diene-1-thiol
CID 10631369
(2E)-2-ethylidene-6-methylhept-5-ene-1-thiol
CID 19829012
(2E)-2,6-dimethylhepta-2,6-diene-1-thiol
CID 20609700
(Z)-3-ethyloct-3-ene-1-thiol
CID 23317540
(E)-2-ethyl-3-methylhept-2-ene-1-thiol
CID 23317571
2-Methylhept-2-ene-1-thiol
CID 53836414

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-methylhept-2-ene-1-thiol?
The IUPAC name of 2-ethyl-3-methylhept-2-ene-1-thiol (CID 54029786) is 2-ethyl-3-methylhept-2-ene-1-thiol.
What is the SMILES notation for 2-ethyl-3-methylhept-2-ene-1-thiol?
The canonical SMILES for 2-ethyl-3-methylhept-2-ene-1-thiol is CCCCC(C)=C(CC)CS.
What is the InChIKey of 2-ethyl-3-methylhept-2-ene-1-thiol?
The InChIKey is LETMNLMYYNYRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20S/c1-4-6-7-9(3)10(5-2)8-11/h11H,4-8H2,1-3H3.
What are the key properties of 2-ethyl-3-methylhept-2-ene-1-thiol?
2-ethyl-3-methylhept-2-ene-1-thiol has a molecular weight of 172.34 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-methylhept-2-ene-1-thiol is sourced from PubChem (CID 54029786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).