2-[3-(3,3-dimethylbutylsulfanyl)phenyl]sulfanylethanol

C14H22OS2 — CID 158437250

IUPAC2-[3-(3,3-dimethylbutylsulfanyl)phenyl]sulfanylethanol
SMILESCC(C)(C)CCSc1cccc(SCCO)c1
InChIInChI=1S/C14H22OS2/c1-14(2,3)7-9-16-12-5-4-6-13(11-12)17-10-8-15/h4-6,11,15H,7-10H2,1-3H3
InChIKeyHJHYARIPVFUWMQ-UHFFFAOYSA-N
MW270.46 g/mol
LogP4.30
Rot. Bonds6

About 2-[3-(3,3-dimethylbutylsulfanyl)phenyl]sulfanylethanol

2-[3-(3,3-dimethylbutylsulfanyl)phenyl]sulfanylethanol (PubChem CID 158437250) has the molecular formula C14H22OS2 and a molecular weight of 270.46 g/mol. Its IUPAC name is 2-[3-(3,3-dimethylbutylsulfanyl)phenyl]sulfanylethanol.

Molecular Properties

Compound Name2-[3-(3,3-dimethylbutylsulfanyl)phenyl]sulfanylethanol
PubChem CID158437250
Molecular FormulaC14H22OS2
Molecular Weight270.46 g/mol
Exact Mass270.11
IUPAC Name2-[3-(3,3-dimethylbutylsulfanyl)phenyl]sulfanylethanol
SMILESCC(C)(C)CCSc1cccc(SCCO)c1
InChIInChI=1S/C14H22OS2/c1-14(2,3)7-9-16-12-5-4-6-13(11-12)17-10-8-15/h4-6,11,15H,7-10H2,1-3H3
InChIKeyHJHYARIPVFUWMQ-UHFFFAOYSA-N
XLogP4.30
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.46
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[3-(3,3-dimethylbutylsulfanyl)phenyl]sulfanylethanol with MolForge

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

Launch Full Analysis

Related Compounds

N-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-2-amine
CID 66347136
1-[3-(3,3-dimethylbutylsulfanyl)phenyl]-N-methylethanamine
CID 64665486
2-(3-methoxyphenyl)sulfanylethanol
CID 2759720
2-[3-(methylaminomethyl)phenyl]sulfanylethanol
CID 66348986
N-[[3-(3,3-dimethylbutylsulfanyl)phenyl]methyl]-2-methylpropan-1-amine
CID 66346757
N-[1-[3-(3,3-dimethylbutylsulfanyl)phenyl]ethyl]propan-1-amine
CID 64667020
2-[3-[methyl(methylidene)-λ4-sulfanyl]oxyphenyl]sulfanylethanol
CID 58107240
2,2-dimethyl-4-(3-methylphenyl)sulfanylbutanenitrile
CID 65176604
2-[3-(3-tert-butylpyrazol-1-yl)phenyl]sulfanylethanol
CID 141366811
1,3-bis(2-methylsulfanylethylsulfanyl)benzene
CID 174193646
4-(3,3-dimethylbutylsulfanyl)-2-fluoroaniline
CID 79140918
3-(3,3-difluorobutylsulfanyl)aniline
CID 84683028

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,3-dimethylbutylsulfanyl)phenyl]sulfanylethanol?
The IUPAC name of 2-[3-(3,3-dimethylbutylsulfanyl)phenyl]sulfanylethanol (CID 158437250) is 2-[3-(3,3-dimethylbutylsulfanyl)phenyl]sulfanylethanol.
What is the SMILES notation for 2-[3-(3,3-dimethylbutylsulfanyl)phenyl]sulfanylethanol?
The canonical SMILES for 2-[3-(3,3-dimethylbutylsulfanyl)phenyl]sulfanylethanol is CC(C)(C)CCSc1cccc(SCCO)c1.
What is the InChIKey of 2-[3-(3,3-dimethylbutylsulfanyl)phenyl]sulfanylethanol?
The InChIKey is HJHYARIPVFUWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22OS2/c1-14(2,3)7-9-16-12-5-4-6-13(11-12)17-10-8-15/h4-6,11,15H,7-10H2,1-3H3.
What are the key properties of 2-[3-(3,3-dimethylbutylsulfanyl)phenyl]sulfanylethanol?
2-[3-(3,3-dimethylbutylsulfanyl)phenyl]sulfanylethanol has a molecular weight of 270.46 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,3-dimethylbutylsulfanyl)phenyl]sulfanylethanol is sourced from PubChem (CID 158437250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).