2,4-dimethyl-5-methylidene-4-propyloctane-2-thiol

C14H28S — CID 130348573

IUPAC2,4-dimethyl-5-methylidene-4-propyloctane-2-thiol
SMILESC=C(CCC)C(C)(CCC)CC(C)(C)S
InChIInChI=1S/C14H28S/c1-7-9-12(3)14(6,10-8-2)11-13(4,5)15/h15H,3,7-11H2,1-2,4-6H3
InChIKeyWHUZWSHJBKRPSA-UHFFFAOYSA-N
MW228.44 g/mol
LogP5.25
Rot. Bonds7

About 2,4-dimethyl-5-methylidene-4-propyloctane-2-thiol

2,4-dimethyl-5-methylidene-4-propyloctane-2-thiol (PubChem CID 130348573) has the molecular formula C14H28S and a molecular weight of 228.44 g/mol. Its IUPAC name is 2,4-dimethyl-5-methylidene-4-propyloctane-2-thiol.

Molecular Properties

Compound Name2,4-dimethyl-5-methylidene-4-propyloctane-2-thiol
PubChem CID130348573
Molecular FormulaC14H28S
Molecular Weight228.44 g/mol
Exact Mass228.19
IUPAC Name2,4-dimethyl-5-methylidene-4-propyloctane-2-thiol
SMILESC=C(CCC)C(C)(CCC)CC(C)(C)S
InChIInChI=1S/C14H28S/c1-7-9-12(3)14(6,10-8-2)11-13(4,5)15/h15H,3,7-11H2,1-2,4-6H3
InChIKeyWHUZWSHJBKRPSA-UHFFFAOYSA-N
XLogP5.25
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500228.44
LogP ≤ 55.25
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 2,4-dimethyl-5-methylidene-4-propyloctane-2-thiol?
The IUPAC name of 2,4-dimethyl-5-methylidene-4-propyloctane-2-thiol (CID 130348573) is 2,4-dimethyl-5-methylidene-4-propyloctane-2-thiol.
What is the SMILES notation for 2,4-dimethyl-5-methylidene-4-propyloctane-2-thiol?
The canonical SMILES for 2,4-dimethyl-5-methylidene-4-propyloctane-2-thiol is C=C(CCC)C(C)(CCC)CC(C)(C)S.
What is the InChIKey of 2,4-dimethyl-5-methylidene-4-propyloctane-2-thiol?
The InChIKey is WHUZWSHJBKRPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28S/c1-7-9-12(3)14(6,10-8-2)11-13(4,5)15/h15H,3,7-11H2,1-2,4-6H3.
What are the key properties of 2,4-dimethyl-5-methylidene-4-propyloctane-2-thiol?
2,4-dimethyl-5-methylidene-4-propyloctane-2-thiol has a molecular weight of 228.44 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-methylidene-4-propyloctane-2-thiol is sourced from PubChem (CID 130348573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).