3-ethenylidene-4,4-dimethylheptane-1-thiol

C11H20S — CID 166875290

IUPAC3-ethenylidene-4,4-dimethylheptane-1-thiol
SMILESC=C=C(CCS)C(C)(C)CCC
InChIInChI=1S/C11H20S/c1-5-8-11(3,4)10(6-2)7-9-12/h12H,2,5,7-9H2,1,3-4H3
InChIKeyHTDQIMVDAROCEM-UHFFFAOYSA-N
MW184.35 g/mol
LogP3.84
Rot. Bonds5

About 3-ethenylidene-4,4-dimethylheptane-1-thiol

3-ethenylidene-4,4-dimethylheptane-1-thiol (PubChem CID 166875290) has the molecular formula C11H20S and a molecular weight of 184.35 g/mol. Its IUPAC name is 3-ethenylidene-4,4-dimethylheptane-1-thiol.

Molecular Properties

Compound Name3-ethenylidene-4,4-dimethylheptane-1-thiol
PubChem CID166875290
Molecular FormulaC11H20S
Molecular Weight184.35 g/mol
Exact Mass184.13
IUPAC Name3-ethenylidene-4,4-dimethylheptane-1-thiol
SMILESC=C=C(CCS)C(C)(C)CCC
InChIInChI=1S/C11H20S/c1-5-8-11(3,4)10(6-2)7-9-12/h12H,2,5,7-9H2,1,3-4H3
InChIKeyHTDQIMVDAROCEM-UHFFFAOYSA-N
XLogP3.84
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.35
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethenylidene-4,4-dimethylheptane-1-thiol?
The IUPAC name of 3-ethenylidene-4,4-dimethylheptane-1-thiol (CID 166875290) is 3-ethenylidene-4,4-dimethylheptane-1-thiol.
What is the SMILES notation for 3-ethenylidene-4,4-dimethylheptane-1-thiol?
The canonical SMILES for 3-ethenylidene-4,4-dimethylheptane-1-thiol is C=C=C(CCS)C(C)(C)CCC.
What is the InChIKey of 3-ethenylidene-4,4-dimethylheptane-1-thiol?
The InChIKey is HTDQIMVDAROCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20S/c1-5-8-11(3,4)10(6-2)7-9-12/h12H,2,5,7-9H2,1,3-4H3.
What are the key properties of 3-ethenylidene-4,4-dimethylheptane-1-thiol?
3-ethenylidene-4,4-dimethylheptane-1-thiol has a molecular weight of 184.35 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethenylidene-4,4-dimethylheptane-1-thiol is sourced from PubChem (CID 166875290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).