4-[2-(4-hydroxy-3,3-dimethylbutyl)sulfanylethylsulfanyl]-2,2-dimethylbutan-1-ol

C14H30O2S2 — CID 20633430

IUPAC4-[2-(4-hydroxy-3,3-dimethylbutyl)sulfanylethylsulfanyl]-2,2-dimethylbutan-1-ol
SMILESCC(C)(CO)CCSCCSCCC(C)(C)CO
InChIInChI=1S/C14H30O2S2/c1-13(2,11-15)5-7-17-9-10-18-8-6-14(3,4)12-16/h15-16H,5-12H2,1-4H3
InChIKeyUGYSFHYUQKTRFN-UHFFFAOYSA-N
MW294.53 g/mol
LogP3.27
Rot. Bonds11

About 4-[2-(4-hydroxy-3,3-dimethylbutyl)sulfanylethylsulfanyl]-2,2-dimethylbutan-1-ol

4-[2-(4-hydroxy-3,3-dimethylbutyl)sulfanylethylsulfanyl]-2,2-dimethylbutan-1-ol (PubChem CID 20633430) has the molecular formula C14H30O2S2 and a molecular weight of 294.53 g/mol. Its IUPAC name is 4-[2-(4-hydroxy-3,3-dimethylbutyl)sulfanylethylsulfanyl]-2,2-dimethylbutan-1-ol.

Molecular Properties

Compound Name4-[2-(4-hydroxy-3,3-dimethylbutyl)sulfanylethylsulfanyl]-2,2-dimethylbutan-1-ol
PubChem CID20633430
Molecular FormulaC14H30O2S2
Molecular Weight294.53 g/mol
Exact Mass294.17
IUPAC Name4-[2-(4-hydroxy-3,3-dimethylbutyl)sulfanylethylsulfanyl]-2,2-dimethylbutan-1-ol
SMILESCC(C)(CO)CCSCCSCCC(C)(C)CO
InChIInChI=1S/C14H30O2S2/c1-13(2,11-15)5-7-17-9-10-18-8-6-14(3,4)12-16/h15-16H,5-12H2,1-4H3
InChIKeyUGYSFHYUQKTRFN-UHFFFAOYSA-N
XLogP3.27
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.53
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hydroxy-3,3-dimethylbutyl)sulfanylethylsulfanyl]-2,2-dimethylbutan-1-ol?
The IUPAC name of 4-[2-(4-hydroxy-3,3-dimethylbutyl)sulfanylethylsulfanyl]-2,2-dimethylbutan-1-ol (CID 20633430) is 4-[2-(4-hydroxy-3,3-dimethylbutyl)sulfanylethylsulfanyl]-2,2-dimethylbutan-1-ol.
What is the SMILES notation for 4-[2-(4-hydroxy-3,3-dimethylbutyl)sulfanylethylsulfanyl]-2,2-dimethylbutan-1-ol?
The canonical SMILES for 4-[2-(4-hydroxy-3,3-dimethylbutyl)sulfanylethylsulfanyl]-2,2-dimethylbutan-1-ol is CC(C)(CO)CCSCCSCCC(C)(C)CO.
What is the InChIKey of 4-[2-(4-hydroxy-3,3-dimethylbutyl)sulfanylethylsulfanyl]-2,2-dimethylbutan-1-ol?
The InChIKey is UGYSFHYUQKTRFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O2S2/c1-13(2,11-15)5-7-17-9-10-18-8-6-14(3,4)12-16/h15-16H,5-12H2,1-4H3.
What are the key properties of 4-[2-(4-hydroxy-3,3-dimethylbutyl)sulfanylethylsulfanyl]-2,2-dimethylbutan-1-ol?
4-[2-(4-hydroxy-3,3-dimethylbutyl)sulfanylethylsulfanyl]-2,2-dimethylbutan-1-ol has a molecular weight of 294.53 g/mol, XLogP of 3.27, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hydroxy-3,3-dimethylbutyl)sulfanylethylsulfanyl]-2,2-dimethylbutan-1-ol is sourced from PubChem (CID 20633430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).