4-hydroxybutyl 3-methylsulfanylbenzoate

C12H16O3S — CID 126727190

IUPAC4-hydroxybutyl 3-methylsulfanylbenzoate
SMILESCSc1cccc(C(=O)OCCCCO)c1
InChIInChI=1S/C12H16O3S/c1-16-11-6-4-5-10(9-11)12(14)15-8-3-2-7-13/h4-6,9,13H,2-3,7-8H2,1H3
InChIKeyOHMDXWSROZAYLK-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.34
Rot. Bonds6

About 4-hydroxybutyl 3-methylsulfanylbenzoate

4-hydroxybutyl 3-methylsulfanylbenzoate (PubChem CID 126727190) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 4-hydroxybutyl 3-methylsulfanylbenzoate.

Molecular Properties

Compound Name4-hydroxybutyl 3-methylsulfanylbenzoate
PubChem CID126727190
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name4-hydroxybutyl 3-methylsulfanylbenzoate
SMILESCSc1cccc(C(=O)OCCCCO)c1
InChIInChI=1S/C12H16O3S/c1-16-11-6-4-5-10(9-11)12(14)15-8-3-2-7-13/h4-6,9,13H,2-3,7-8H2,1H3
InChIKeyOHMDXWSROZAYLK-UHFFFAOYSA-N
XLogP2.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.34
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

3-(6-hydroxyhexoxycarbonyl)benzoate
CID 19593974
bis(4-hydroxybutyl) benzene-1,4-dicarboxylate
CID 11001391
3-[4-(3-carboxybenzoyl)oxybutoxycarbonyl]benzoic acid
CID 22226160
ditetradecyl benzene-1,3-dicarboxylate
CID 102084318
3-[5-(3-carboxybenzoyl)oxypentoxycarbonyl]benzoic acid
CID 70459829
4-hydroxybutyl 4-benzoylbenzoate
CID 126720860
3-O-octyl 1-O-propyl benzene-1,3-dicarboxylate
CID 91734111
10-hydroxydecyl 3,4-dihydroxybenzoate
CID 176884510
heptadecyl 3-fluorobenzoate
CID 588123
5-hydroxypentyl 4-amino-3-fluorobenzoate
CID 55103413
4-hydroxybutyl 3-fluoro-4-phenylbenzoate
CID 91376358
5-(3-bromobenzoyl)oxypentyl 3-bromobenzoate
CID 91694636

Frequently Asked Questions

What is the IUPAC name of 4-hydroxybutyl 3-methylsulfanylbenzoate?
The IUPAC name of 4-hydroxybutyl 3-methylsulfanylbenzoate (CID 126727190) is 4-hydroxybutyl 3-methylsulfanylbenzoate.
What is the SMILES notation for 4-hydroxybutyl 3-methylsulfanylbenzoate?
The canonical SMILES for 4-hydroxybutyl 3-methylsulfanylbenzoate is CSc1cccc(C(=O)OCCCCO)c1.
What is the InChIKey of 4-hydroxybutyl 3-methylsulfanylbenzoate?
The InChIKey is OHMDXWSROZAYLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-16-11-6-4-5-10(9-11)12(14)15-8-3-2-7-13/h4-6,9,13H,2-3,7-8H2,1H3.
What are the key properties of 4-hydroxybutyl 3-methylsulfanylbenzoate?
4-hydroxybutyl 3-methylsulfanylbenzoate has a molecular weight of 240.32 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxybutyl 3-methylsulfanylbenzoate is sourced from PubChem (CID 126727190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).