6-[3-(6-hydroxy-4,4-dimethylhexyl)sulfinylpropylsulfinyl]-3,3-dimethylhexan-1-ol

C19H40O4S2 — CID 18752634

IUPAC6-[3-(6-hydroxy-4,4-dimethylhexyl)sulfinylpropylsulfinyl]-3,3-dimethylhexan-1-ol
SMILESCC(C)(CCO)CCCS(=O)CCCS(=O)CCCC(C)(C)CCO
InChIInChI=1S/C19H40O4S2/c1-18(2,10-12-20)8-5-14-24(22)16-7-17-25(23)15-6-9-19(3,4)11-13-21/h20-21H,5-17H2,1-4H3
InChIKeyYIANHMQRJUERDW-UHFFFAOYSA-N
MW396.66 g/mol
LogP3.25
Rot. Bonds16

About 6-[3-(6-hydroxy-4,4-dimethylhexyl)sulfinylpropylsulfinyl]-3,3-dimethylhexan-1-ol

6-[3-(6-hydroxy-4,4-dimethylhexyl)sulfinylpropylsulfinyl]-3,3-dimethylhexan-1-ol (PubChem CID 18752634) has the molecular formula C19H40O4S2 and a molecular weight of 396.66 g/mol. Its IUPAC name is 6-[3-(6-hydroxy-4,4-dimethylhexyl)sulfinylpropylsulfinyl]-3,3-dimethylhexan-1-ol.

Molecular Properties

Compound Name6-[3-(6-hydroxy-4,4-dimethylhexyl)sulfinylpropylsulfinyl]-3,3-dimethylhexan-1-ol
PubChem CID18752634
Molecular FormulaC19H40O4S2
Molecular Weight396.66 g/mol
Exact Mass396.24
IUPAC Name6-[3-(6-hydroxy-4,4-dimethylhexyl)sulfinylpropylsulfinyl]-3,3-dimethylhexan-1-ol
SMILESCC(C)(CCO)CCCS(=O)CCCS(=O)CCCC(C)(C)CCO
InChIInChI=1S/C19H40O4S2/c1-18(2,10-12-20)8-5-14-24(22)16-7-17-25(23)15-6-9-19(3,4)11-13-21/h20-21H,5-17H2,1-4H3
InChIKeyYIANHMQRJUERDW-UHFFFAOYSA-N
XLogP3.25
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.66
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-(4-hydroxy-3,3-dimethylbutyl)sulfinylpropylsulfinyl]-2,2-dimethylbutan-1-ol
CID 10132076
6-amino-3,3-dimethylhexan-1-ol
CID 134232147
3,3-dimethyloctan-1-ol
CID 18704344
1,17-dihydroxy-3,3,15,15-tetramethylheptadecane-7,11-dione
CID 23431441
6-(6-hydroxy-5,5-dimethylhexyl)sulfanyl-2,2-dimethylhexan-1-ol;6-(6-hydroxy-5,5-dimethylhexyl)sulfinyl-2,2-dimethylhexan-1-ol;dihydrate
CID 157412037
7-fluoro-3,3,7-trimethyloctan-1-ol
CID 138725917
5-(3-methoxypropylsulfinyl)-2,2-dimethylpentan-1-amine
CID 81333066
5-(2-methoxyethylsulfinyl)-2,2-dimethylpentan-1-amine
CID 81328261
2,2-dimethyl-5-(2-methylsulfonylethylsulfinyl)pentan-1-amine
CID 81328173
6-[3-[6-(cyanoamino)-4,4-dimethyl-6-oxohexyl]sulfinylpropylsulfinyl]-N,3,3-trimethylhexanamide
CID 142135597
6-(6-hydroxy-5,5-dimethylhexyl)sulfinyl-2,2-dimethylhexan-1-ol;5-(5-hydroxy-4-methyl-4-phenylpentyl)sulfinyl-2-methyl-2-phenylpentan-1-ol
CID 160623973
1-[5-[3-[4,4-dimethyl-5-(tetrazol-1-yl)pentyl]sulfinylpropylsulfinyl]-2,2-dimethylpentyl]tetrazole
CID 18752704

Frequently Asked Questions

What is the IUPAC name of 6-[3-(6-hydroxy-4,4-dimethylhexyl)sulfinylpropylsulfinyl]-3,3-dimethylhexan-1-ol?
The IUPAC name of 6-[3-(6-hydroxy-4,4-dimethylhexyl)sulfinylpropylsulfinyl]-3,3-dimethylhexan-1-ol (CID 18752634) is 6-[3-(6-hydroxy-4,4-dimethylhexyl)sulfinylpropylsulfinyl]-3,3-dimethylhexan-1-ol.
What is the SMILES notation for 6-[3-(6-hydroxy-4,4-dimethylhexyl)sulfinylpropylsulfinyl]-3,3-dimethylhexan-1-ol?
The canonical SMILES for 6-[3-(6-hydroxy-4,4-dimethylhexyl)sulfinylpropylsulfinyl]-3,3-dimethylhexan-1-ol is CC(C)(CCO)CCCS(=O)CCCS(=O)CCCC(C)(C)CCO.
What is the InChIKey of 6-[3-(6-hydroxy-4,4-dimethylhexyl)sulfinylpropylsulfinyl]-3,3-dimethylhexan-1-ol?
The InChIKey is YIANHMQRJUERDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H40O4S2/c1-18(2,10-12-20)8-5-14-24(22)16-7-17-25(23)15-6-9-19(3,4)11-13-21/h20-21H,5-17H2,1-4H3.
What are the key properties of 6-[3-(6-hydroxy-4,4-dimethylhexyl)sulfinylpropylsulfinyl]-3,3-dimethylhexan-1-ol?
6-[3-(6-hydroxy-4,4-dimethylhexyl)sulfinylpropylsulfinyl]-3,3-dimethylhexan-1-ol has a molecular weight of 396.66 g/mol, XLogP of 3.25, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(6-hydroxy-4,4-dimethylhexyl)sulfinylpropylsulfinyl]-3,3-dimethylhexan-1-ol is sourced from PubChem (CID 18752634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).