(E)-2-ethyl-3-methylhept-2-ene-1-thiol

C10H20S — CID 23317571

IUPAC(E)-2-ethyl-3-methylhept-2-ene-1-thiol
SMILESCCCC/C(C)=C(\CC)CS
InChIInChI=1S/C10H20S/c1-4-6-7-9(3)10(5-2)8-11/h11H,4-8H2,1-3H3/b10-9+
InChIKeyLETMNLMYYNYRFC-MDZDMXLPSA-N
MW172.34 g/mol
LogP3.83
Rot. Bonds5

About (E)-2-ethyl-3-methylhept-2-ene-1-thiol

(E)-2-ethyl-3-methylhept-2-ene-1-thiol (PubChem CID 23317571) has the molecular formula C10H20S and a molecular weight of 172.34 g/mol. Its IUPAC name is (E)-2-ethyl-3-methylhept-2-ene-1-thiol.

Molecular Properties

Compound Name(E)-2-ethyl-3-methylhept-2-ene-1-thiol
PubChem CID23317571
Molecular FormulaC10H20S
Molecular Weight172.34 g/mol
Exact Mass172.13
IUPAC Name(E)-2-ethyl-3-methylhept-2-ene-1-thiol
SMILESCCCC/C(C)=C(\CC)CS
InChIInChI=1S/C10H20S/c1-4-6-7-9(3)10(5-2)8-11/h11H,4-8H2,1-3H3/b10-9+
InChIKeyLETMNLMYYNYRFC-MDZDMXLPSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-2-ethyl-3-methylhept-2-ene-1-thiol?
The IUPAC name of (E)-2-ethyl-3-methylhept-2-ene-1-thiol (CID 23317571) is (E)-2-ethyl-3-methylhept-2-ene-1-thiol.
What is the SMILES notation for (E)-2-ethyl-3-methylhept-2-ene-1-thiol?
The canonical SMILES for (E)-2-ethyl-3-methylhept-2-ene-1-thiol is CCCC/C(C)=C(\CC)CS.
What is the InChIKey of (E)-2-ethyl-3-methylhept-2-ene-1-thiol?
The InChIKey is LETMNLMYYNYRFC-MDZDMXLPSA-N. The full InChI is InChI=1S/C10H20S/c1-4-6-7-9(3)10(5-2)8-11/h11H,4-8H2,1-3H3/b10-9+.
What are the key properties of (E)-2-ethyl-3-methylhept-2-ene-1-thiol?
(E)-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 (E)-2-ethyl-3-methylhept-2-ene-1-thiol is sourced from PubChem (CID 23317571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).