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

C32H72O7S2 — CID 157412037

IUPAC6-(6-hydroxy-5,5-dimethylhexyl)sulfanyl-2,2-dimethylhexan-1-ol;6-(6-hydroxy-5,5-dimethylhexyl)sulfinyl-2,2-dimethylhexan-1-ol;dihydrate
SMILESCC(C)(CO)CCCCS(=O)CCCCC(C)(C)CO.CC(C)(CO)CCCCSCCCCC(C)(C)CO.O.O
InChIInChI=1S/C16H34O3S.C16H34O2S.2H2O/c1-15(2,13-17)9-5-7-11-20(19)12-8-6-10-16(3,4)14-18;1-15(2,13-17)9-5-7-11-19-12-8-6-10-16(3,4)14-18;;/h17-18H,5-14H2,1-4H3;17-18H,5-14H2,1-4H3;2*1H2
InChIKeyTYINXEYQWNFQPE-UHFFFAOYSA-N
MW633.06 g/mol
LogP5.56
Rot. Bonds24

About 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

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 (PubChem CID 157412037) has the molecular formula C32H72O7S2 and a molecular weight of 633.06 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(6-hydroxy-5,5-dimethylhexyl)sulfanyl-2,2-dimethylhexan-1-ol;6-(6-hydroxy-5,5-dimethylhexyl)sulfinyl-2,2-dimethylhexan-1-ol;dihydrate
PubChem CID157412037
Molecular FormulaC32H72O7S2
Molecular Weight633.06 g/mol
Exact Mass632.47
IUPAC Name6-(6-hydroxy-5,5-dimethylhexyl)sulfanyl-2,2-dimethylhexan-1-ol;6-(6-hydroxy-5,5-dimethylhexyl)sulfinyl-2,2-dimethylhexan-1-ol;dihydrate
SMILESCC(C)(CO)CCCCS(=O)CCCCC(C)(C)CO.CC(C)(CO)CCCCSCCCCC(C)(C)CO.O.O
InChIInChI=1S/C16H34O3S.C16H34O2S.2H2O/c1-15(2,13-17)9-5-7-11-20(19)12-8-6-10-16(3,4)14-18;1-15(2,13-17)9-5-7-11-19-12-8-6-10-16(3,4)14-18;;/h17-18H,5-14H2,1-4H3;17-18H,5-14H2,1-4H3;2*1H2
InChIKeyTYINXEYQWNFQPE-UHFFFAOYSA-N
XLogP5.56
TPSA160.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.06
LogP ≤ 55.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

4-[3-(4-hydroxy-3,3-dimethylbutyl)sulfinylpropylsulfinyl]-2,2-dimethylbutan-1-ol
CID 10132076
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
6-[3-(6-hydroxy-4,4-dimethylhexyl)sulfinylpropylsulfinyl]-3,3-dimethylhexan-1-ol
CID 18752634
8-(7-carboxy-5,5-dimethylheptyl)sulfanyl-4,4-dimethyloctanoic acid
CID 59984690
2-amino-2-methyl-6-(2-methylsulfonylethylsulfanyl)hexan-1-ol
CID 64807333
2,2-dimethyldecan-1-ol
CID 520069
8-(6-carboxy-5,5-dimethylhexyl)sulfanyl-4,4-dimethyloctanoic acid
CID 22743146
1-[8-(7,7-dimethyloctylsulfanyl)octylsulfanyl]-7,7-dimethyloctane
CID 170655572
6-(3-hydroxypropylsulfanyl)-2,2-dimethylhexanenitrile
CID 106712657
2-amino-2-methyl-6-pentylsulfanylhexan-1-ol
CID 107764656
6-[(6-hydroxy-5,5-dimethylhexyl)amino]-2,2-dimethylhexan-1-ol
CID 11572614
2-methyl-6-[5-methyl-5-(trihydroxy-λ4-sulfanyl)hexyl]sulfinylhexane-2-sulfonic acid
CID 59037084

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(CO)CCCCS(=O)CCCCC(C)(C)CO.CC(C)(CO)CCCCSCCCCC(C)(C)CO.O.O.
What is the InChIKey of 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?
The InChIKey is TYINXEYQWNFQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O3S.C16H34O2S.2H2O/c1-15(2,13-17)9-5-7-11-20(19)12-8-6-10-16(3,4)14-18;1-15(2,13-17)9-5-7-11-19-12-8-6-10-16(3,4)14-18;;/h17-18H,5-14H2,1-4H3;17-18H,5-14H2,1-4H3;2*1H2.
What are the key properties of 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?
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 has a molecular weight of 633.06 g/mol, XLogP of 5.56, 24 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157412037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).