(3-hydroxy-1-methylsulfanylpentyl) acetate

C8H16O3S — CID 23394762

IUPAC(3-hydroxy-1-methylsulfanylpentyl) acetate
SMILESCCC(O)CC(OC(C)=O)SC
InChIInChI=1S/C8H16O3S/c1-4-7(10)5-8(12-3)11-6(2)9/h7-8,10H,4-5H2,1-3H3
InChIKeyBEJBURQNOHHMJF-UHFFFAOYSA-N
MW192.28 g/mol
LogP1.40
Rot. Bonds5

About (3-hydroxy-1-methylsulfanylpentyl) acetate

(3-hydroxy-1-methylsulfanylpentyl) acetate (PubChem CID 23394762) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is (3-hydroxy-1-methylsulfanylpentyl) acetate.

Molecular Properties

Compound Name(3-hydroxy-1-methylsulfanylpentyl) acetate
PubChem CID23394762
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Name(3-hydroxy-1-methylsulfanylpentyl) acetate
SMILESCCC(O)CC(OC(C)=O)SC
InChIInChI=1S/C8H16O3S/c1-4-7(10)5-8(12-3)11-6(2)9/h7-8,10H,4-5H2,1-3H3
InChIKeyBEJBURQNOHHMJF-UHFFFAOYSA-N
XLogP1.40
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (3-hydroxy-1-methylsulfanylpentyl) acetate 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

ethyl 2-[(2R)-4-hydroxybutan-2-yl]sulfanylacetate
CID 11521229
2,3,4-tri-O-acetyl-l-arabinose dimethyl dithioacetal
CID 129653352
2-(6-Hydroxyhexylsulfanyl)ethyl acetate
CID 162408001
Ethyl 2,2-difluoro-2-((2-hydroxyhexyl)thio)acetate
CID 168435348
2,2-Dimethylpropionic acid, 5-acetylthio-3-hydroxypentyl ester
CID 545667
ethyl 2-[(1R,2R)-2-hydroxycyclohexyl]sulfanylacetate
CID 12789799
Ethyl 8-hydroxy-3-thiaoctanoate
CID 14536756
Ethyl 2-(6-hydroxyhexylsulfanyl)acetate
CID 14536778
Ethyl 2-(5-hydroxypentylsulfanyl)-2-methylpropanoate
CID 22151572
CID 58722715
CID 58722715
CID 59873342
CID 59873342
(5-Dodecylsulfanyl-4-hydroxypentan-2-yl) acetate
CID 60022849

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-1-methylsulfanylpentyl) acetate?
The IUPAC name of (3-hydroxy-1-methylsulfanylpentyl) acetate (CID 23394762) is (3-hydroxy-1-methylsulfanylpentyl) acetate.
What is the SMILES notation for (3-hydroxy-1-methylsulfanylpentyl) acetate?
The canonical SMILES for (3-hydroxy-1-methylsulfanylpentyl) acetate is CCC(O)CC(OC(C)=O)SC.
What is the InChIKey of (3-hydroxy-1-methylsulfanylpentyl) acetate?
The InChIKey is BEJBURQNOHHMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-4-7(10)5-8(12-3)11-6(2)9/h7-8,10H,4-5H2,1-3H3.
What are the key properties of (3-hydroxy-1-methylsulfanylpentyl) acetate?
(3-hydroxy-1-methylsulfanylpentyl) acetate has a molecular weight of 192.28 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-1-methylsulfanylpentyl) acetate is sourced from PubChem (CID 23394762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).