4-[2-(3-hydroxy-3-methylbutyl)sulfanylethylsulfanyl]-2-methylbutan-2-ol

C12H26O2S2 — CID 20633429

IUPAC4-[2-(3-hydroxy-3-methylbutyl)sulfanylethylsulfanyl]-2-methylbutan-2-ol
SMILESCC(C)(O)CCSCCSCCC(C)(C)O
InChIInChI=1S/C12H26O2S2/c1-11(2,13)5-7-15-9-10-16-8-6-12(3,4)14/h13-14H,5-10H2,1-4H3
InChIKeyXTMHPEVPFWEUQU-UHFFFAOYSA-N
MW266.47 g/mol
LogP2.77
Rot. Bonds9

About 4-[2-(3-hydroxy-3-methylbutyl)sulfanylethylsulfanyl]-2-methylbutan-2-ol

4-[2-(3-hydroxy-3-methylbutyl)sulfanylethylsulfanyl]-2-methylbutan-2-ol (PubChem CID 20633429) has the molecular formula C12H26O2S2 and a molecular weight of 266.47 g/mol. Its IUPAC name is 4-[2-(3-hydroxy-3-methylbutyl)sulfanylethylsulfanyl]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[2-(3-hydroxy-3-methylbutyl)sulfanylethylsulfanyl]-2-methylbutan-2-ol
PubChem CID20633429
Molecular FormulaC12H26O2S2
Molecular Weight266.47 g/mol
Exact Mass266.14
IUPAC Name4-[2-(3-hydroxy-3-methylbutyl)sulfanylethylsulfanyl]-2-methylbutan-2-ol
SMILESCC(C)(O)CCSCCSCCC(C)(C)O
InChIInChI=1S/C12H26O2S2/c1-11(2,13)5-7-15-9-10-16-8-6-12(3,4)14/h13-14H,5-10H2,1-4H3
InChIKeyXTMHPEVPFWEUQU-UHFFFAOYSA-N
XLogP2.77
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.47
LogP ≤ 52.77
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-(3-hydroxy-3-methylbutyl)sulfanylethylsulfanyl]-2-methylbutan-2-ol?
The IUPAC name of 4-[2-(3-hydroxy-3-methylbutyl)sulfanylethylsulfanyl]-2-methylbutan-2-ol (CID 20633429) is 4-[2-(3-hydroxy-3-methylbutyl)sulfanylethylsulfanyl]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[2-(3-hydroxy-3-methylbutyl)sulfanylethylsulfanyl]-2-methylbutan-2-ol?
The canonical SMILES for 4-[2-(3-hydroxy-3-methylbutyl)sulfanylethylsulfanyl]-2-methylbutan-2-ol is CC(C)(O)CCSCCSCCC(C)(C)O.
What is the InChIKey of 4-[2-(3-hydroxy-3-methylbutyl)sulfanylethylsulfanyl]-2-methylbutan-2-ol?
The InChIKey is XTMHPEVPFWEUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O2S2/c1-11(2,13)5-7-15-9-10-16-8-6-12(3,4)14/h13-14H,5-10H2,1-4H3.
What are the key properties of 4-[2-(3-hydroxy-3-methylbutyl)sulfanylethylsulfanyl]-2-methylbutan-2-ol?
4-[2-(3-hydroxy-3-methylbutyl)sulfanylethylsulfanyl]-2-methylbutan-2-ol has a molecular weight of 266.47 g/mol, XLogP of 2.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-hydroxy-3-methylbutyl)sulfanylethylsulfanyl]-2-methylbutan-2-ol is sourced from PubChem (CID 20633429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).