methyl 4-(3-hydroxypropylsulfanyl)butanoate

C8H16O3S — CID 64981507

IUPACmethyl 4-(3-hydroxypropylsulfanyl)butanoate
SMILESCOC(=O)CCCSCCCO
InChIInChI=1S/C8H16O3S/c1-11-8(10)4-2-6-12-7-3-5-9/h9H,2-7H2,1H3
InChIKeyFFUSPPXXEYEJEC-UHFFFAOYSA-N
MW192.28 g/mol
LogP1.06
Rot. Bonds7

About methyl 4-(3-hydroxypropylsulfanyl)butanoate

methyl 4-(3-hydroxypropylsulfanyl)butanoate (PubChem CID 64981507) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is methyl 4-(3-hydroxypropylsulfanyl)butanoate.

Molecular Properties

Compound Namemethyl 4-(3-hydroxypropylsulfanyl)butanoate
PubChem CID64981507
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Namemethyl 4-(3-hydroxypropylsulfanyl)butanoate
SMILESCOC(=O)CCCSCCCO
InChIInChI=1S/C8H16O3S/c1-11-8(10)4-2-6-12-7-3-5-9/h9H,2-7H2,1H3
InChIKeyFFUSPPXXEYEJEC-UHFFFAOYSA-N
XLogP1.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(3-methoxy-3-oxopropyl)sulfanylbutanoate
CID 43617617
3-(4-methoxy-4-oxobutyl)sulfanylpropanoic acid
CID 43377714
methyl 14-hydroxytetradecanoate
CID 13245690
methyl 13-butylsulfanyltridecanoate
CID 91736181
methyl 6-butylsulfanylhexanoate
CID 158863946
methyl 11-(2-aminoethylsulfanyl)undecanoate
CID 102429675
methyl 4-(2-amino-2-sulfanylideneethyl)sulfanylbutanoate
CID 82182340
methyl 4-(3-hydroxypropylamino)butanoate
CID 43392879
methyl 15-hydroxy-12-oxopentadecanoate
CID 18183464
methyl 3-[3-(2-hydroxyethoxy)-3-oxopropyl]sulfanylpropanoate
CID 102005460
methyl 3-octadecylsulfanylpropanoate
CID 13036424
3-(4-methoxy-4-oxobutyl)sulfanyl-2-methylpropanoic acid
CID 64916290

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-hydroxypropylsulfanyl)butanoate?
The IUPAC name of methyl 4-(3-hydroxypropylsulfanyl)butanoate (CID 64981507) is methyl 4-(3-hydroxypropylsulfanyl)butanoate.
What is the SMILES notation for methyl 4-(3-hydroxypropylsulfanyl)butanoate?
The canonical SMILES for methyl 4-(3-hydroxypropylsulfanyl)butanoate is COC(=O)CCCSCCCO.
What is the InChIKey of methyl 4-(3-hydroxypropylsulfanyl)butanoate?
The InChIKey is FFUSPPXXEYEJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-11-8(10)4-2-6-12-7-3-5-9/h9H,2-7H2,1H3.
What are the key properties of methyl 4-(3-hydroxypropylsulfanyl)butanoate?
methyl 4-(3-hydroxypropylsulfanyl)butanoate has a molecular weight of 192.28 g/mol, XLogP of 1.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-hydroxypropylsulfanyl)butanoate is sourced from PubChem (CID 64981507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).