3-(3-butoxy-2-methylbut-3-enyl)sulfanylpropane-1,2-diol

C12H24O3S — CID 89007958

IUPAC3-(3-butoxy-2-methylbut-3-enyl)sulfanylpropane-1,2-diol
SMILESC=C(OCCCC)C(C)CSCC(O)CO
InChIInChI=1S/C12H24O3S/c1-4-5-6-15-11(3)10(2)8-16-9-12(14)7-13/h10,12-14H,3-9H2,1-2H3
InChIKeyWCYZYBAIUMGTOD-UHFFFAOYSA-N
MW248.39 g/mol
LogP2.04
Rot. Bonds10

About 3-(3-butoxy-2-methylbut-3-enyl)sulfanylpropane-1,2-diol

3-(3-butoxy-2-methylbut-3-enyl)sulfanylpropane-1,2-diol (PubChem CID 89007958) has the molecular formula C12H24O3S and a molecular weight of 248.39 g/mol. Its IUPAC name is 3-(3-butoxy-2-methylbut-3-enyl)sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name3-(3-butoxy-2-methylbut-3-enyl)sulfanylpropane-1,2-diol
PubChem CID89007958
Molecular FormulaC12H24O3S
Molecular Weight248.39 g/mol
Exact Mass248.14
IUPAC Name3-(3-butoxy-2-methylbut-3-enyl)sulfanylpropane-1,2-diol
SMILESC=C(OCCCC)C(C)CSCC(O)CO
InChIInChI=1S/C12H24O3S/c1-4-5-6-15-11(3)10(2)8-16-9-12(14)7-13/h10,12-14H,3-9H2,1-2H3
InChIKeyWCYZYBAIUMGTOD-UHFFFAOYSA-N
XLogP2.04
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(2-aminopropylsulfanyl)-3-butoxypropan-2-ol
CID 107263348
3-[(2S)-2-aminopropyl]sulfanylpropane-1,2-diol
CID 104889279
butyl 3-hydroxy-2-methylpropanoate
CID 14114440
3-[(2R)-2-hydroxypropyl]sulfanylpropane-1,2-diol
CID 106933414
3-(3-hydroxypropoxy)but-3-en-2-ol
CID 118899612
3-(2-aminopentylsulfanyl)propane-1,2-diol
CID 79671997
3-octoxysulfanylpropane-1,2-diol
CID 88603626
butyl (2R)-2-amino-3-[[(2R)-2-amino-3-butoxy-3-oxopropyl]disulfanyl]propanoate
CID 87067762
butyl (2R,3R)-3-hydroxy-2-methylbutanoate
CID 14360080
1-decoxy-3-(3-decoxy-2-hydroxypropyl)sulfanylpropan-2-ol
CID 22141570
(2R)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(octadecanoylamino)propanoic acid
CID 22826128
(2S)-3-[(2R)-2,3-dihydroxypropyl]sulfanyl-2-(hexadecanoylamino)propanoic acid
CID 22826114

Frequently Asked Questions

What is the IUPAC name of 3-(3-butoxy-2-methylbut-3-enyl)sulfanylpropane-1,2-diol?
The IUPAC name of 3-(3-butoxy-2-methylbut-3-enyl)sulfanylpropane-1,2-diol (CID 89007958) is 3-(3-butoxy-2-methylbut-3-enyl)sulfanylpropane-1,2-diol.
What is the SMILES notation for 3-(3-butoxy-2-methylbut-3-enyl)sulfanylpropane-1,2-diol?
The canonical SMILES for 3-(3-butoxy-2-methylbut-3-enyl)sulfanylpropane-1,2-diol is C=C(OCCCC)C(C)CSCC(O)CO.
What is the InChIKey of 3-(3-butoxy-2-methylbut-3-enyl)sulfanylpropane-1,2-diol?
The InChIKey is WCYZYBAIUMGTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24O3S/c1-4-5-6-15-11(3)10(2)8-16-9-12(14)7-13/h10,12-14H,3-9H2,1-2H3.
What are the key properties of 3-(3-butoxy-2-methylbut-3-enyl)sulfanylpropane-1,2-diol?
3-(3-butoxy-2-methylbut-3-enyl)sulfanylpropane-1,2-diol has a molecular weight of 248.39 g/mol, XLogP of 2.04, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-butoxy-2-methylbut-3-enyl)sulfanylpropane-1,2-diol is sourced from PubChem (CID 89007958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).