1-cyclopentyl-3,3-dimethylbutane-2-thiol

C11H22S — CID 145173372

IUPAC1-cyclopentyl-3,3-dimethylbutane-2-thiol
SMILESCC(C)(C)C(S)CC1CCCC1
InChIInChI=1S/C11H22S/c1-11(2,3)10(12)8-9-6-4-5-7-9/h9-10,12H,4-8H2,1-3H3
InChIKeyITPXYBRQYJEIHI-UHFFFAOYSA-N
MW186.36 g/mol
LogP3.91
Rot. Bonds2

About 1-cyclopentyl-3,3-dimethylbutane-2-thiol

1-cyclopentyl-3,3-dimethylbutane-2-thiol (PubChem CID 145173372) has the molecular formula C11H22S and a molecular weight of 186.36 g/mol. Its IUPAC name is 1-cyclopentyl-3,3-dimethylbutane-2-thiol.

Molecular Properties

Compound Name1-cyclopentyl-3,3-dimethylbutane-2-thiol
PubChem CID145173372
Molecular FormulaC11H22S
Molecular Weight186.36 g/mol
Exact Mass186.14
IUPAC Name1-cyclopentyl-3,3-dimethylbutane-2-thiol
SMILESCC(C)(C)C(S)CC1CCCC1
InChIInChI=1S/C11H22S/c1-11(2,3)10(12)8-9-6-4-5-7-9/h9-10,12H,4-8H2,1-3H3
InChIKeyITPXYBRQYJEIHI-UHFFFAOYSA-N
XLogP3.91
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.36
LogP ≤ 53.91
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 1-cyclopentyl-3,3-dimethylbutane-2-thiol?
The IUPAC name of 1-cyclopentyl-3,3-dimethylbutane-2-thiol (CID 145173372) is 1-cyclopentyl-3,3-dimethylbutane-2-thiol.
What is the SMILES notation for 1-cyclopentyl-3,3-dimethylbutane-2-thiol?
The canonical SMILES for 1-cyclopentyl-3,3-dimethylbutane-2-thiol is CC(C)(C)C(S)CC1CCCC1.
What is the InChIKey of 1-cyclopentyl-3,3-dimethylbutane-2-thiol?
The InChIKey is ITPXYBRQYJEIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22S/c1-11(2,3)10(12)8-9-6-4-5-7-9/h9-10,12H,4-8H2,1-3H3.
What are the key properties of 1-cyclopentyl-3,3-dimethylbutane-2-thiol?
1-cyclopentyl-3,3-dimethylbutane-2-thiol has a molecular weight of 186.36 g/mol, XLogP of 3.91, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3,3-dimethylbutane-2-thiol is sourced from PubChem (CID 145173372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).