3-(butan-2-yldisulfanyl)prop-2-enyl 3-hydroxy-3-methylbutanoate

C12H22O3S2 — CID 155891863

IUPAC3-(butan-2-yldisulfanyl)prop-2-enyl 3-hydroxy-3-methylbutanoate
SMILESCCC(C)SSC=CCOC(=O)CC(C)(C)O
InChIInChI=1S/C12H22O3S2/c1-5-10(2)17-16-8-6-7-15-11(13)9-12(3,4)14/h6,8,10,14H,5,7,9H2,1-4H3
InChIKeyJGSOKMZFTIETOS-UHFFFAOYSA-N
MW278.44 g/mol
LogP3.38
Rot. Bonds8

About 3-(butan-2-yldisulfanyl)prop-2-enyl 3-hydroxy-3-methylbutanoate

3-(butan-2-yldisulfanyl)prop-2-enyl 3-hydroxy-3-methylbutanoate (PubChem CID 155891863) has the molecular formula C12H22O3S2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 3-(butan-2-yldisulfanyl)prop-2-enyl 3-hydroxy-3-methylbutanoate.

Molecular Properties

Compound Name3-(butan-2-yldisulfanyl)prop-2-enyl 3-hydroxy-3-methylbutanoate
PubChem CID155891863
Molecular FormulaC12H22O3S2
Molecular Weight278.44 g/mol
Exact Mass278.10
IUPAC Name3-(butan-2-yldisulfanyl)prop-2-enyl 3-hydroxy-3-methylbutanoate
SMILESCCC(C)SSC=CCOC(=O)CC(C)(C)O
InChIInChI=1S/C12H22O3S2/c1-5-10(2)17-16-8-6-7-15-11(13)9-12(3,4)14/h6,8,10,14H,5,7,9H2,1-4H3
InChIKeyJGSOKMZFTIETOS-UHFFFAOYSA-N
XLogP3.38
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-[3-(butan-2-yldisulfanyl)prop-2-enyl] 3-O-tert-butyl propanedioate
CID 73064917
2-(prop-1-enyldisulfanyl)butane
CID 73037756
butyl 3-hydroxy-3-methylbutanoate
CID 54482919
3-O-tert-butyl 1-O-[(E)-3-(1-methylsulfanylpropylsulfanyl)prop-2-enyl] propanedioate
CID 11681305
ethyl 2-[(2R)-butan-2-yl]sulfanyl-2-methylpropanoate
CID 59267905
2-(diethylamino)ethyl 3-hydroxy-3-methylbutanoate
CID 91507579
[(E)-hex-2-enyl] 4-methyl-3-sulfanylhexanoate
CID 87907666
bis(2-methylbutyl) 3,3-dimethylpentanedioate
CID 90282141
but-2-enyl 2-methylbutanoate
CID 3024251
[(E)-but-2-enyl] (3R)-3-hydroxybutanoate
CID 139893647
4-(butan-2-yldisulfanyl)pentan-2-one
CID 162715141
1-O-[(E)-dodec-2-enyl] 5-O-(2-methylpentan-3-yl) pentanedioate
CID 91705422

Frequently Asked Questions

What is the IUPAC name of 3-(butan-2-yldisulfanyl)prop-2-enyl 3-hydroxy-3-methylbutanoate?
The IUPAC name of 3-(butan-2-yldisulfanyl)prop-2-enyl 3-hydroxy-3-methylbutanoate (CID 155891863) is 3-(butan-2-yldisulfanyl)prop-2-enyl 3-hydroxy-3-methylbutanoate.
What is the SMILES notation for 3-(butan-2-yldisulfanyl)prop-2-enyl 3-hydroxy-3-methylbutanoate?
The canonical SMILES for 3-(butan-2-yldisulfanyl)prop-2-enyl 3-hydroxy-3-methylbutanoate is CCC(C)SSC=CCOC(=O)CC(C)(C)O.
What is the InChIKey of 3-(butan-2-yldisulfanyl)prop-2-enyl 3-hydroxy-3-methylbutanoate?
The InChIKey is JGSOKMZFTIETOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22O3S2/c1-5-10(2)17-16-8-6-7-15-11(13)9-12(3,4)14/h6,8,10,14H,5,7,9H2,1-4H3.
What are the key properties of 3-(butan-2-yldisulfanyl)prop-2-enyl 3-hydroxy-3-methylbutanoate?
3-(butan-2-yldisulfanyl)prop-2-enyl 3-hydroxy-3-methylbutanoate has a molecular weight of 278.44 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butan-2-yldisulfanyl)prop-2-enyl 3-hydroxy-3-methylbutanoate is sourced from PubChem (CID 155891863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).