methyl 3-(3-hydroxypropylsulfanyl)-2-methylbutanoate

C9H18O3S — CID 79392442

IUPACmethyl 3-(3-hydroxypropylsulfanyl)-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)SCCCO
InChIInChI=1S/C9H18O3S/c1-7(9(11)12-3)8(2)13-6-4-5-10/h7-8,10H,4-6H2,1-3H3
InChIKeyHJBUMUDCCMWHNP-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.30
Rot. Bonds6

About methyl 3-(3-hydroxypropylsulfanyl)-2-methylbutanoate

methyl 3-(3-hydroxypropylsulfanyl)-2-methylbutanoate (PubChem CID 79392442) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is methyl 3-(3-hydroxypropylsulfanyl)-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-(3-hydroxypropylsulfanyl)-2-methylbutanoate
PubChem CID79392442
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Namemethyl 3-(3-hydroxypropylsulfanyl)-2-methylbutanoate
SMILESCOC(=O)C(C)C(C)SCCCO
InChIInChI=1S/C9H18O3S/c1-7(9(11)12-3)8(2)13-6-4-5-10/h7-8,10H,4-6H2,1-3H3
InChIKeyHJBUMUDCCMWHNP-UHFFFAOYSA-N
XLogP1.30
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 3-(3-hydroxypropylsulfanyl)-2-methylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-hydroxypropylsulfanyl)propanehydrazide
CID 66128764
methyl 3-benzylsulfanyl-2-methylbutanoate
CID 15091648
methyl (2S,3S)-3-amino-2-methylbutanoate
CID 55285448
methyl 2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)sulfanylbutanoate
CID 114235832
methyl 3-(6-hydroxyhexylsulfanyl)-2-methylpropanoate
CID 103736343
3-(1-methoxypropan-2-ylsulfanyl)propan-1-ol
CID 66129136
3-(4-hydroxybutylsulfanyl)butan-2-ol
CID 107771373
methyl (2S,3R,4E)-3-(3-hydroxypropyl)-2,6-dimethylhepta-4,6-dienoate
CID 15491388
methyl 3-[(2-chlorophenyl)methylsulfanyl]-2-methylbutanoate
CID 103287985
methyl 3-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-methylbutanoate
CID 106147126
methyl 2-methyl-3-propylheptanoate
CID 123579979
methyl 2-(2-butylsulfanylpropanoylamino)-4-methylpentanoate
CID 134037896

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-hydroxypropylsulfanyl)-2-methylbutanoate?
The IUPAC name of methyl 3-(3-hydroxypropylsulfanyl)-2-methylbutanoate (CID 79392442) is methyl 3-(3-hydroxypropylsulfanyl)-2-methylbutanoate.
What is the SMILES notation for methyl 3-(3-hydroxypropylsulfanyl)-2-methylbutanoate?
The canonical SMILES for methyl 3-(3-hydroxypropylsulfanyl)-2-methylbutanoate is COC(=O)C(C)C(C)SCCCO.
What is the InChIKey of methyl 3-(3-hydroxypropylsulfanyl)-2-methylbutanoate?
The InChIKey is HJBUMUDCCMWHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-7(9(11)12-3)8(2)13-6-4-5-10/h7-8,10H,4-6H2,1-3H3.
What are the key properties of methyl 3-(3-hydroxypropylsulfanyl)-2-methylbutanoate?
methyl 3-(3-hydroxypropylsulfanyl)-2-methylbutanoate has a molecular weight of 206.31 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-hydroxypropylsulfanyl)-2-methylbutanoate is sourced from PubChem (CID 79392442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).