3,3-dimethylhept-1-ene-4-thiol

C9H18S — CID 15525558

IUPAC3,3-dimethylhept-1-ene-4-thiol
SMILESC=CC(C)(C)C(S)CCC
InChIInChI=1S/C9H18S/c1-5-7-8(10)9(3,4)6-2/h6,8,10H,2,5,7H2,1,3-4H3
InChIKeyOPFUFPZKVFJULE-UHFFFAOYSA-N
MW158.31 g/mol
LogP3.30
Rot. Bonds4

About 3,3-dimethylhept-1-ene-4-thiol

3,3-dimethylhept-1-ene-4-thiol (PubChem CID 15525558) has the molecular formula C9H18S and a molecular weight of 158.31 g/mol. Its IUPAC name is 3,3-dimethylhept-1-ene-4-thiol.

Molecular Properties

Compound Name3,3-dimethylhept-1-ene-4-thiol
PubChem CID15525558
Molecular FormulaC9H18S
Molecular Weight158.31 g/mol
Exact Mass158.11
IUPAC Name3,3-dimethylhept-1-ene-4-thiol
SMILESC=CC(C)(C)C(S)CCC
InChIInChI=1S/C9H18S/c1-5-7-8(10)9(3,4)6-2/h6,8,10H,2,5,7H2,1,3-4H3
InChIKeyOPFUFPZKVFJULE-UHFFFAOYSA-N
XLogP3.30
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.31
LogP ≤ 53.30
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 3,3-dimethylhept-1-ene-4-thiol?
The IUPAC name of 3,3-dimethylhept-1-ene-4-thiol (CID 15525558) is 3,3-dimethylhept-1-ene-4-thiol.
What is the SMILES notation for 3,3-dimethylhept-1-ene-4-thiol?
The canonical SMILES for 3,3-dimethylhept-1-ene-4-thiol is C=CC(C)(C)C(S)CCC.
What is the InChIKey of 3,3-dimethylhept-1-ene-4-thiol?
The InChIKey is OPFUFPZKVFJULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18S/c1-5-7-8(10)9(3,4)6-2/h6,8,10H,2,5,7H2,1,3-4H3.
What are the key properties of 3,3-dimethylhept-1-ene-4-thiol?
3,3-dimethylhept-1-ene-4-thiol has a molecular weight of 158.31 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylhept-1-ene-4-thiol is sourced from PubChem (CID 15525558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).