1-(2-hydroxy-3-methylsulfanylpropyl)sulfanylbutan-2-one

C8H16O2S2 — CID 89221761

IUPAC1-(2-hydroxy-3-methylsulfanylpropyl)sulfanylbutan-2-one
SMILESCCC(=O)CSCC(O)CSC
InChIInChI=1S/C8H16O2S2/c1-3-7(9)5-12-6-8(10)4-11-2/h8,10H,3-6H2,1-2H3
InChIKeyFAQQQTDPGYXPOO-UHFFFAOYSA-N
MW208.35 g/mol
LogP1.42
Rot. Bonds7

About 1-(2-hydroxy-3-methylsulfanylpropyl)sulfanylbutan-2-one

1-(2-hydroxy-3-methylsulfanylpropyl)sulfanylbutan-2-one (PubChem CID 89221761) has the molecular formula C8H16O2S2 and a molecular weight of 208.35 g/mol. Its IUPAC name is 1-(2-hydroxy-3-methylsulfanylpropyl)sulfanylbutan-2-one.

Molecular Properties

Compound Name1-(2-hydroxy-3-methylsulfanylpropyl)sulfanylbutan-2-one
PubChem CID89221761
Molecular FormulaC8H16O2S2
Molecular Weight208.35 g/mol
Exact Mass208.06
IUPAC Name1-(2-hydroxy-3-methylsulfanylpropyl)sulfanylbutan-2-one
SMILESCCC(=O)CSCC(O)CSC
InChIInChI=1S/C8H16O2S2/c1-3-7(9)5-12-6-8(10)4-11-2/h8,10H,3-6H2,1-2H3
InChIKeyFAQQQTDPGYXPOO-UHFFFAOYSA-N
XLogP1.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.35
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(carboxymethylsulfanyl)-2-hydroxypropyl]sulfanylacetic acid
CID 71360068
3-hydroxy-4-methylsulfanylbutanoic acid
CID 82771148
N-[2-(2-oxobutylsulfanyl)ethyl]propanamide
CID 166556003
4-methyl-1-(2-methylpropylsulfanyl)hexan-2-one
CID 65135210
5-(methylamino)-1-(2-oxobutylsulfanyl)pentan-2-one
CID 159565448
pentan-3-one;trihydrochloride
CID 172711203
hydrogen peroxide;pentan-3-one
CID 18361632
6-hydroxyoctan-3-one
CID 15920952
1-aminooxysulfanylbutan-2-one
CID 173407487
1-(3-oxopentylsulfanyl)pentan-3-one
CID 15238666
1-(2,4-dihydroxyhexylsulfanyl)hexane-2,4-diol
CID 139888298
(2S)-2-hydroxy-3-methylsulfanylpropanoic acid
CID 59794223

Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-3-methylsulfanylpropyl)sulfanylbutan-2-one?
The IUPAC name of 1-(2-hydroxy-3-methylsulfanylpropyl)sulfanylbutan-2-one (CID 89221761) is 1-(2-hydroxy-3-methylsulfanylpropyl)sulfanylbutan-2-one.
What is the SMILES notation for 1-(2-hydroxy-3-methylsulfanylpropyl)sulfanylbutan-2-one?
The canonical SMILES for 1-(2-hydroxy-3-methylsulfanylpropyl)sulfanylbutan-2-one is CCC(=O)CSCC(O)CSC.
What is the InChIKey of 1-(2-hydroxy-3-methylsulfanylpropyl)sulfanylbutan-2-one?
The InChIKey is FAQQQTDPGYXPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S2/c1-3-7(9)5-12-6-8(10)4-11-2/h8,10H,3-6H2,1-2H3.
What are the key properties of 1-(2-hydroxy-3-methylsulfanylpropyl)sulfanylbutan-2-one?
1-(2-hydroxy-3-methylsulfanylpropyl)sulfanylbutan-2-one has a molecular weight of 208.35 g/mol, XLogP of 1.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-3-methylsulfanylpropyl)sulfanylbutan-2-one is sourced from PubChem (CID 89221761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).