1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpentan-2-ol

C12H26OS — CID 58263788

IUPAC1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpentan-2-ol
SMILESCC(C)(C)CSCC(O)CC(C)(C)C
InChIInChI=1S/C12H26OS/c1-11(2,3)7-10(13)8-14-9-12(4,5)6/h10,13H,7-9H2,1-6H3
InChIKeyMSVBOUROMOEOPD-UHFFFAOYSA-N
MW218.41 g/mol
LogP3.56
Rot. Bonds4

About 1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpentan-2-ol

1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpentan-2-ol (PubChem CID 58263788) has the molecular formula C12H26OS and a molecular weight of 218.41 g/mol. Its IUPAC name is 1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpentan-2-ol.

Molecular Properties

Compound Name1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpentan-2-ol
PubChem CID58263788
Molecular FormulaC12H26OS
Molecular Weight218.41 g/mol
Exact Mass218.17
IUPAC Name1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpentan-2-ol
SMILESCC(C)(C)CSCC(O)CC(C)(C)C
InChIInChI=1S/C12H26OS/c1-11(2,3)7-10(13)8-14-9-12(4,5)6/h10,13H,7-9H2,1-6H3
InChIKeyMSVBOUROMOEOPD-UHFFFAOYSA-N
XLogP3.56
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.41
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpentan-2-ol 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 1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpentan-2-ol?
The IUPAC name of 1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpentan-2-ol (CID 58263788) is 1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpentan-2-ol.
What is the SMILES notation for 1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpentan-2-ol?
The canonical SMILES for 1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpentan-2-ol is CC(C)(C)CSCC(O)CC(C)(C)C.
What is the InChIKey of 1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpentan-2-ol?
The InChIKey is MSVBOUROMOEOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26OS/c1-11(2,3)7-10(13)8-14-9-12(4,5)6/h10,13H,7-9H2,1-6H3.
What are the key properties of 1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpentan-2-ol?
1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpentan-2-ol has a molecular weight of 218.41 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-dimethylpropylsulfanyl)-4,4-dimethylpentan-2-ol is sourced from PubChem (CID 58263788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).