1-(2,4-dihydroxyhexylsulfanyl)hexane-2,4-diol

C12H26O4S — CID 139888298

IUPAC1-(2,4-dihydroxyhexylsulfanyl)hexane-2,4-diol
SMILESCCC(O)CC(O)CSCC(O)CC(O)CC
InChIInChI=1S/C12H26O4S/c1-3-9(13)5-11(15)7-17-8-12(16)6-10(14)4-2/h9-16H,3-8H2,1-2H3
InChIKeyPVCLAHTZWKRIGA-UHFFFAOYSA-N
MW266.40 g/mol
LogP0.76
Rot. Bonds10

About 1-(2,4-dihydroxyhexylsulfanyl)hexane-2,4-diol

1-(2,4-dihydroxyhexylsulfanyl)hexane-2,4-diol (PubChem CID 139888298) has the molecular formula C12H26O4S and a molecular weight of 266.40 g/mol. Its IUPAC name is 1-(2,4-dihydroxyhexylsulfanyl)hexane-2,4-diol.

Molecular Properties

Compound Name1-(2,4-dihydroxyhexylsulfanyl)hexane-2,4-diol
PubChem CID139888298
Molecular FormulaC12H26O4S
Molecular Weight266.40 g/mol
Exact Mass266.16
IUPAC Name1-(2,4-dihydroxyhexylsulfanyl)hexane-2,4-diol
SMILESCCC(O)CC(O)CSCC(O)CC(O)CC
InChIInChI=1S/C12H26O4S/c1-3-9(13)5-11(15)7-17-8-12(16)6-10(14)4-2/h9-16H,3-8H2,1-2H3
InChIKeyPVCLAHTZWKRIGA-UHFFFAOYSA-N
XLogP0.76
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.40
LogP ≤ 50.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5R)-heptane-3,5-diol
CID 12641368
(3S,5R,8R,10S)-dodecane-3,5,8,10-tetrol
CID 59068921
1-(2,4-dihydroxypentylsulfanyl)pentane-2,4-diol
CID 139888300
(2S)-1-(2-hydroxyethylsulfanyl)butan-2-ol
CID 130572118
pentan-3-ol
CID 11428
1-(2-aminoethylsulfanyl)butan-2-ol
CID 60884792
octane-3,5-diol;scandium
CID 164810284
butane-1,2,3-triol;hexane-1,2,4-triol
CID 87997487
1-hydroxysulfanylbutan-2-ol
CID 175390847
pentan-3-ol;dihydrochloride
CID 141116397
1-chloro-3-(2-methylbutylsulfanyl)propan-2-ol
CID 107746916
heptane-3,4-diol;heptane-3,5-diol
CID 159964134

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dihydroxyhexylsulfanyl)hexane-2,4-diol?
The IUPAC name of 1-(2,4-dihydroxyhexylsulfanyl)hexane-2,4-diol (CID 139888298) is 1-(2,4-dihydroxyhexylsulfanyl)hexane-2,4-diol.
What is the SMILES notation for 1-(2,4-dihydroxyhexylsulfanyl)hexane-2,4-diol?
The canonical SMILES for 1-(2,4-dihydroxyhexylsulfanyl)hexane-2,4-diol is CCC(O)CC(O)CSCC(O)CC(O)CC.
What is the InChIKey of 1-(2,4-dihydroxyhexylsulfanyl)hexane-2,4-diol?
The InChIKey is PVCLAHTZWKRIGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O4S/c1-3-9(13)5-11(15)7-17-8-12(16)6-10(14)4-2/h9-16H,3-8H2,1-2H3.
What are the key properties of 1-(2,4-dihydroxyhexylsulfanyl)hexane-2,4-diol?
1-(2,4-dihydroxyhexylsulfanyl)hexane-2,4-diol has a molecular weight of 266.40 g/mol, XLogP of 0.76, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dihydroxyhexylsulfanyl)hexane-2,4-diol is sourced from PubChem (CID 139888298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).