3,4,5,7,7-pentamethyloctane-4-thiol

C13H28S — CID 91169438

IUPAC3,4,5,7,7-pentamethyloctane-4-thiol
SMILESCCC(C)C(C)(S)C(C)CC(C)(C)C
InChIInChI=1S/C13H28S/c1-8-10(2)13(7,14)11(3)9-12(4,5)6/h10-11,14H,8-9H2,1-7H3
InChIKeyZDBCDSQCMRAFEF-UHFFFAOYSA-N
MW216.43 g/mol
LogP4.79
Rot. Bonds4

About 3,4,5,7,7-pentamethyloctane-4-thiol

3,4,5,7,7-pentamethyloctane-4-thiol (PubChem CID 91169438) has the molecular formula C13H28S and a molecular weight of 216.43 g/mol. Its IUPAC name is 3,4,5,7,7-pentamethyloctane-4-thiol.

Molecular Properties

Compound Name3,4,5,7,7-pentamethyloctane-4-thiol
PubChem CID91169438
Molecular FormulaC13H28S
Molecular Weight216.43 g/mol
Exact Mass216.19
IUPAC Name3,4,5,7,7-pentamethyloctane-4-thiol
SMILESCCC(C)C(C)(S)C(C)CC(C)(C)C
InChIInChI=1S/C13H28S/c1-8-10(2)13(7,14)11(3)9-12(4,5)6/h10-11,14H,8-9H2,1-7H3
InChIKeyZDBCDSQCMRAFEF-UHFFFAOYSA-N
XLogP4.79
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.43
LogP ≤ 54.79
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 3,4,5,7,7-pentamethyloctane-4-thiol?
The IUPAC name of 3,4,5,7,7-pentamethyloctane-4-thiol (CID 91169438) is 3,4,5,7,7-pentamethyloctane-4-thiol.
What is the SMILES notation for 3,4,5,7,7-pentamethyloctane-4-thiol?
The canonical SMILES for 3,4,5,7,7-pentamethyloctane-4-thiol is CCC(C)C(C)(S)C(C)CC(C)(C)C.
What is the InChIKey of 3,4,5,7,7-pentamethyloctane-4-thiol?
The InChIKey is ZDBCDSQCMRAFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28S/c1-8-10(2)13(7,14)11(3)9-12(4,5)6/h10-11,14H,8-9H2,1-7H3.
What are the key properties of 3,4,5,7,7-pentamethyloctane-4-thiol?
3,4,5,7,7-pentamethyloctane-4-thiol has a molecular weight of 216.43 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,7,7-pentamethyloctane-4-thiol is sourced from PubChem (CID 91169438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).