3-[[2-(2-hydroxyethyl)phenyl]disulfanyl]-3-methylbutan-1-ol

C13H20O2S2 — CID 129072179

IUPAC3-[[2-(2-hydroxyethyl)phenyl]disulfanyl]-3-methylbutan-1-ol
SMILESCC(C)(CCO)SSc1ccccc1CCO
InChIInChI=1S/C13H20O2S2/c1-13(2,8-10-15)17-16-12-6-4-3-5-11(12)7-9-14/h3-6,14-15H,7-10H2,1-2H3
InChIKeyFVBDYVDRAPZILI-UHFFFAOYSA-N
MW272.43 g/mol
LogP3.12
Rot. Bonds7

About 3-[[2-(2-hydroxyethyl)phenyl]disulfanyl]-3-methylbutan-1-ol

3-[[2-(2-hydroxyethyl)phenyl]disulfanyl]-3-methylbutan-1-ol (PubChem CID 129072179) has the molecular formula C13H20O2S2 and a molecular weight of 272.43 g/mol. Its IUPAC name is 3-[[2-(2-hydroxyethyl)phenyl]disulfanyl]-3-methylbutan-1-ol.

Molecular Properties

Compound Name3-[[2-(2-hydroxyethyl)phenyl]disulfanyl]-3-methylbutan-1-ol
PubChem CID129072179
Molecular FormulaC13H20O2S2
Molecular Weight272.43 g/mol
Exact Mass272.09
IUPAC Name3-[[2-(2-hydroxyethyl)phenyl]disulfanyl]-3-methylbutan-1-ol
SMILESCC(C)(CCO)SSc1ccccc1CCO
InChIInChI=1S/C13H20O2S2/c1-13(2,8-10-15)17-16-12-6-4-3-5-11(12)7-9-14/h3-6,14-15H,7-10H2,1-2H3
InChIKeyFVBDYVDRAPZILI-UHFFFAOYSA-N
XLogP3.12
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(phosphanyldisulfanyl)phenyl]ethanol
CID 144842888
2-[2-(butan-2-yldisulfanyl)phenyl]ethanol
CID 118569818
2-[2-(difluoromethylsulfanyl)phenyl]ethanol
CID 117292567
1-[2-(2-hydroxyethyl)phenyl]-4,4-dimethylpentan-3-one
CID 161299930
1-[2-(2-hydroxyethyl)phenyl]-3,3-dimethylbutan-2-ol
CID 102015926
2-[2-(2-fluoro-2-methylpropyl)phenyl]ethanol
CID 117286474
tert-butyl 2-(2-hydroxyethyl)benzoate
CID 139709867
2-[2-(2-hydroxyethyl)phenyl]sulfanylbenzoic acid
CID 170908709
chloroform;2-(2-methylphenyl)ethanol
CID 68926647
(2-tert-butylsulfanylphenyl)methanol
CID 63814106
1-[(4aR,6R,7R,7aR)-7-fluoro-2-[2-[2-[(4-hydroxy-2-methylbutan-2-yl)disulfanyl]phenyl]ethoxy]-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidine-2,4-dione;2-[2-[[4-[tert-butyl(dimethyl)silyl]oxy-2-methylbutan-2-yl]disulfanyl]phenyl]ethanol;1-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 158643331
ethanol;2-(2-methylphenyl)ethanol
CID 69408748

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-hydroxyethyl)phenyl]disulfanyl]-3-methylbutan-1-ol?
The IUPAC name of 3-[[2-(2-hydroxyethyl)phenyl]disulfanyl]-3-methylbutan-1-ol (CID 129072179) is 3-[[2-(2-hydroxyethyl)phenyl]disulfanyl]-3-methylbutan-1-ol.
What is the SMILES notation for 3-[[2-(2-hydroxyethyl)phenyl]disulfanyl]-3-methylbutan-1-ol?
The canonical SMILES for 3-[[2-(2-hydroxyethyl)phenyl]disulfanyl]-3-methylbutan-1-ol is CC(C)(CCO)SSc1ccccc1CCO.
What is the InChIKey of 3-[[2-(2-hydroxyethyl)phenyl]disulfanyl]-3-methylbutan-1-ol?
The InChIKey is FVBDYVDRAPZILI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S2/c1-13(2,8-10-15)17-16-12-6-4-3-5-11(12)7-9-14/h3-6,14-15H,7-10H2,1-2H3.
What are the key properties of 3-[[2-(2-hydroxyethyl)phenyl]disulfanyl]-3-methylbutan-1-ol?
3-[[2-(2-hydroxyethyl)phenyl]disulfanyl]-3-methylbutan-1-ol has a molecular weight of 272.43 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-hydroxyethyl)phenyl]disulfanyl]-3-methylbutan-1-ol is sourced from PubChem (CID 129072179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).