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

C15H32O4S2 — CID 10132076

IUPAC4-[3-(4-hydroxy-3,3-dimethylbutyl)sulfinylpropylsulfinyl]-2,2-dimethylbutan-1-ol
SMILESCC(C)(CO)CCS(=O)CCCS(=O)CCC(C)(C)CO
InChIInChI=1S/C15H32O4S2/c1-14(2,12-16)6-10-20(18)8-5-9-21(19)11-7-15(3,4)13-17/h16-17H,5-13H2,1-4H3
InChIKeyJXMKGHXZBJZSJF-UHFFFAOYSA-N
MW340.55 g/mol
LogP1.69
Rot. Bonds12

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

4-[3-(4-hydroxy-3,3-dimethylbutyl)sulfinylpropylsulfinyl]-2,2-dimethylbutan-1-ol (PubChem CID 10132076) has the molecular formula C15H32O4S2 and a molecular weight of 340.55 g/mol. Its IUPAC name is 4-[3-(4-hydroxy-3,3-dimethylbutyl)sulfinylpropylsulfinyl]-2,2-dimethylbutan-1-ol.

Molecular Properties

Compound Name4-[3-(4-hydroxy-3,3-dimethylbutyl)sulfinylpropylsulfinyl]-2,2-dimethylbutan-1-ol
PubChem CID10132076
Molecular FormulaC15H32O4S2
Molecular Weight340.55 g/mol
Exact Mass340.17
IUPAC Name4-[3-(4-hydroxy-3,3-dimethylbutyl)sulfinylpropylsulfinyl]-2,2-dimethylbutan-1-ol
SMILESCC(C)(CO)CCS(=O)CCCS(=O)CCC(C)(C)CO
InChIInChI=1S/C15H32O4S2/c1-14(2,12-16)6-10-20(18)8-5-9-21(19)11-7-15(3,4)13-17/h16-17H,5-13H2,1-4H3
InChIKeyJXMKGHXZBJZSJF-UHFFFAOYSA-N
XLogP1.69
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.55
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-hydroxy-3,3-dimethylbutyl)sulfinylpropylsulfinyl]-2,2-dimethylbutan-1-ol?
The IUPAC name of 4-[3-(4-hydroxy-3,3-dimethylbutyl)sulfinylpropylsulfinyl]-2,2-dimethylbutan-1-ol (CID 10132076) is 4-[3-(4-hydroxy-3,3-dimethylbutyl)sulfinylpropylsulfinyl]-2,2-dimethylbutan-1-ol.
What is the SMILES notation for 4-[3-(4-hydroxy-3,3-dimethylbutyl)sulfinylpropylsulfinyl]-2,2-dimethylbutan-1-ol?
The canonical SMILES for 4-[3-(4-hydroxy-3,3-dimethylbutyl)sulfinylpropylsulfinyl]-2,2-dimethylbutan-1-ol is CC(C)(CO)CCS(=O)CCCS(=O)CCC(C)(C)CO.
What is the InChIKey of 4-[3-(4-hydroxy-3,3-dimethylbutyl)sulfinylpropylsulfinyl]-2,2-dimethylbutan-1-ol?
The InChIKey is JXMKGHXZBJZSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H32O4S2/c1-14(2,12-16)6-10-20(18)8-5-9-21(19)11-7-15(3,4)13-17/h16-17H,5-13H2,1-4H3.
What are the key properties of 4-[3-(4-hydroxy-3,3-dimethylbutyl)sulfinylpropylsulfinyl]-2,2-dimethylbutan-1-ol?
4-[3-(4-hydroxy-3,3-dimethylbutyl)sulfinylpropylsulfinyl]-2,2-dimethylbutan-1-ol has a molecular weight of 340.55 g/mol, XLogP of 1.69, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-hydroxy-3,3-dimethylbutyl)sulfinylpropylsulfinyl]-2,2-dimethylbutan-1-ol is sourced from PubChem (CID 10132076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).