4,4-dimethyl-2-(methylsulfanylmethyl)pentan-1-ol

C9H20OS — CID 117242012

IUPAC4,4-dimethyl-2-(methylsulfanylmethyl)pentan-1-ol
SMILESCSCC(CO)CC(C)(C)C
InChIInChI=1S/C9H20OS/c1-9(2,3)5-8(6-10)7-11-4/h8,10H,5-7H2,1-4H3
InChIKeyNIBGVIXWWPBNAS-UHFFFAOYSA-N
MW176.32 g/mol
LogP2.39
Rot. Bonds4

About 4,4-dimethyl-2-(methylsulfanylmethyl)pentan-1-ol

4,4-dimethyl-2-(methylsulfanylmethyl)pentan-1-ol (PubChem CID 117242012) has the molecular formula C9H20OS and a molecular weight of 176.32 g/mol. Its IUPAC name is 4,4-dimethyl-2-(methylsulfanylmethyl)pentan-1-ol.

Molecular Properties

Compound Name4,4-dimethyl-2-(methylsulfanylmethyl)pentan-1-ol
PubChem CID117242012
Molecular FormulaC9H20OS
Molecular Weight176.32 g/mol
Exact Mass176.12
IUPAC Name4,4-dimethyl-2-(methylsulfanylmethyl)pentan-1-ol
SMILESCSCC(CO)CC(C)(C)C
InChIInChI=1S/C9H20OS/c1-9(2,3)5-8(6-10)7-11-4/h8,10H,5-7H2,1-4H3
InChIKeyNIBGVIXWWPBNAS-UHFFFAOYSA-N
XLogP2.39
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.32
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(5-Hydroxy-4,4-dimethylpentyl)sulfanyl-2,2-dimethylpentan-1-ol
CID 9835008
5-(5-Hydroxy-4,4-dimethylpentyl)sulfinyl-2,2-dimethylpentan-1-ol
CID 9856886
3-[(Methylsulfanyl)methyl]hexan-2-ol
CID 138402886
3,3-Dimethyl-2-methylsulfanylbutan-1-ol
CID 13720555
6-Tert-butylsulfanyl-2,2-dimethylhexan-3-ol
CID 24976738
2,2-Di-hydroxymethyl-4-methyl-pentan-1-thiol
CID 20075559
5-[3-(5-Hydroxy-4,4-dimethylpentyl)sulfanylpropylsulfanyl]-2,2-dimethylpentan-1-ol
CID 20633477
2-i-Butyl-2-hydroxymethylpropan-1,3-dithiol
CID 23172590
5-(2-Methylpropylsulfanyl)pentan-1-ol
CID 54114392
(2R)-2-tert-butylsulfanyl-3-methylpentan-1-ol
CID 54286758
(2S)-2-tert-butylsulfanyl-3-methylpentan-1-ol
CID 54286759
1-(2,2-Dimethylpropylsulfanyl)-4,4-dimethylpentan-2-ol
CID 58263788

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-2-(methylsulfanylmethyl)pentan-1-ol?
The IUPAC name of 4,4-dimethyl-2-(methylsulfanylmethyl)pentan-1-ol (CID 117242012) is 4,4-dimethyl-2-(methylsulfanylmethyl)pentan-1-ol.
What is the SMILES notation for 4,4-dimethyl-2-(methylsulfanylmethyl)pentan-1-ol?
The canonical SMILES for 4,4-dimethyl-2-(methylsulfanylmethyl)pentan-1-ol is CSCC(CO)CC(C)(C)C.
What is the InChIKey of 4,4-dimethyl-2-(methylsulfanylmethyl)pentan-1-ol?
The InChIKey is NIBGVIXWWPBNAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20OS/c1-9(2,3)5-8(6-10)7-11-4/h8,10H,5-7H2,1-4H3.
What are the key properties of 4,4-dimethyl-2-(methylsulfanylmethyl)pentan-1-ol?
4,4-dimethyl-2-(methylsulfanylmethyl)pentan-1-ol has a molecular weight of 176.32 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-2-(methylsulfanylmethyl)pentan-1-ol is sourced from PubChem (CID 117242012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).