2-[[1,2-dimethyl-2-(1,2,2-trimethylcyclopropyl)cyclopropyl]methyl]butane-1-thiol

C16H30S — CID 123225321

IUPAC2-[[1,2-dimethyl-2-(1,2,2-trimethylcyclopropyl)cyclopropyl]methyl]butane-1-thiol
SMILESCCC(CS)CC1(C)CC1(C)C1(C)CC1(C)C
InChIInChI=1S/C16H30S/c1-7-12(9-17)8-14(4)11-16(14,6)15(5)10-13(15,2)3/h12,17H,7-11H2,1-6H3
InChIKeyZDHRYCWFODSDOH-UHFFFAOYSA-N
MW254.48 g/mol
LogP5.18
Rot. Bonds5

About 2-[[1,2-dimethyl-2-(1,2,2-trimethylcyclopropyl)cyclopropyl]methyl]butane-1-thiol

2-[[1,2-dimethyl-2-(1,2,2-trimethylcyclopropyl)cyclopropyl]methyl]butane-1-thiol (PubChem CID 123225321) has the molecular formula C16H30S and a molecular weight of 254.48 g/mol. Its IUPAC name is 2-[[1,2-dimethyl-2-(1,2,2-trimethylcyclopropyl)cyclopropyl]methyl]butane-1-thiol.

Molecular Properties

Compound Name2-[[1,2-dimethyl-2-(1,2,2-trimethylcyclopropyl)cyclopropyl]methyl]butane-1-thiol
PubChem CID123225321
Molecular FormulaC16H30S
Molecular Weight254.48 g/mol
Exact Mass254.21
IUPAC Name2-[[1,2-dimethyl-2-(1,2,2-trimethylcyclopropyl)cyclopropyl]methyl]butane-1-thiol
SMILESCCC(CS)CC1(C)CC1(C)C1(C)CC1(C)C
InChIInChI=1S/C16H30S/c1-7-12(9-17)8-14(4)11-16(14,6)15(5)10-13(15,2)3/h12,17H,7-11H2,1-6H3
InChIKeyZDHRYCWFODSDOH-UHFFFAOYSA-N
XLogP5.18
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500254.48
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[[1,2-dimethyl-2-(1,2,2-trimethylcyclopropyl)cyclopropyl]methyl]butane-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[1,2-dimethyl-2-(1,2,2-trimethylcyclopropyl)cyclopropyl]methyl]butane-1-thiol?
The IUPAC name of 2-[[1,2-dimethyl-2-(1,2,2-trimethylcyclopropyl)cyclopropyl]methyl]butane-1-thiol (CID 123225321) is 2-[[1,2-dimethyl-2-(1,2,2-trimethylcyclopropyl)cyclopropyl]methyl]butane-1-thiol.
What is the SMILES notation for 2-[[1,2-dimethyl-2-(1,2,2-trimethylcyclopropyl)cyclopropyl]methyl]butane-1-thiol?
The canonical SMILES for 2-[[1,2-dimethyl-2-(1,2,2-trimethylcyclopropyl)cyclopropyl]methyl]butane-1-thiol is CCC(CS)CC1(C)CC1(C)C1(C)CC1(C)C.
What is the InChIKey of 2-[[1,2-dimethyl-2-(1,2,2-trimethylcyclopropyl)cyclopropyl]methyl]butane-1-thiol?
The InChIKey is ZDHRYCWFODSDOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30S/c1-7-12(9-17)8-14(4)11-16(14,6)15(5)10-13(15,2)3/h12,17H,7-11H2,1-6H3.
What are the key properties of 2-[[1,2-dimethyl-2-(1,2,2-trimethylcyclopropyl)cyclopropyl]methyl]butane-1-thiol?
2-[[1,2-dimethyl-2-(1,2,2-trimethylcyclopropyl)cyclopropyl]methyl]butane-1-thiol has a molecular weight of 254.48 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1,2-dimethyl-2-(1,2,2-trimethylcyclopropyl)cyclopropyl]methyl]butane-1-thiol is sourced from PubChem (CID 123225321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).