4,4-dimethylpentane-1-thiol

C7H16S — CID 57051626

IUPAC4,4-dimethylpentane-1-thiol
SMILESCC(C)(C)CCCS
InChIInChI=1S/C7H16S/c1-7(2,3)5-4-6-8/h8H,4-6H2,1-3H3
InChIKeySPTABJXJCBLVRG-UHFFFAOYSA-N
MW132.27 g/mol
LogP2.74
Rot. Bonds2

About 4,4-dimethylpentane-1-thiol

4,4-dimethylpentane-1-thiol (PubChem CID 57051626) has the molecular formula C7H16S and a molecular weight of 132.27 g/mol. Its IUPAC name is 4,4-dimethylpentane-1-thiol.

Molecular Properties

Compound Name4,4-dimethylpentane-1-thiol
PubChem CID57051626
Molecular FormulaC7H16S
Molecular Weight132.27 g/mol
Exact Mass132.10
IUPAC Name4,4-dimethylpentane-1-thiol
SMILESCC(C)(C)CCCS
InChIInChI=1S/C7H16S/c1-7(2,3)5-4-6-8/h8H,4-6H2,1-3H3
InChIKeySPTABJXJCBLVRG-UHFFFAOYSA-N
XLogP2.74
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.27
LogP ≤ 52.74
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 4,4-dimethylpentane-1-thiol?
The IUPAC name of 4,4-dimethylpentane-1-thiol (CID 57051626) is 4,4-dimethylpentane-1-thiol.
What is the SMILES notation for 4,4-dimethylpentane-1-thiol?
The canonical SMILES for 4,4-dimethylpentane-1-thiol is CC(C)(C)CCCS.
What is the InChIKey of 4,4-dimethylpentane-1-thiol?
The InChIKey is SPTABJXJCBLVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16S/c1-7(2,3)5-4-6-8/h8H,4-6H2,1-3H3.
What are the key properties of 4,4-dimethylpentane-1-thiol?
4,4-dimethylpentane-1-thiol has a molecular weight of 132.27 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethylpentane-1-thiol is sourced from PubChem (CID 57051626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).