(3-methyl-3-sulfanylpentyl) propanoate

C9H18O2S — CID 162348805

IUPAC(3-methyl-3-sulfanylpentyl) propanoate
SMILESCCC(=O)OCCC(C)(S)CC
InChIInChI=1S/C9H18O2S/c1-4-8(10)11-7-6-9(3,12)5-2/h12H,4-7H2,1-3H3
InChIKeyRFQZSCAYODSEAM-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.43
Rot. Bonds5

About (3-methyl-3-sulfanylpentyl) propanoate

(3-methyl-3-sulfanylpentyl) propanoate (PubChem CID 162348805) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is (3-methyl-3-sulfanylpentyl) propanoate.

Molecular Properties

Compound Name(3-methyl-3-sulfanylpentyl) propanoate
PubChem CID162348805
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Name(3-methyl-3-sulfanylpentyl) propanoate
SMILESCCC(=O)OCCC(C)(S)CC
InChIInChI=1S/C9H18O2S/c1-4-8(10)11-7-6-9(3,12)5-2/h12H,4-7H2,1-3H3
InChIKeyRFQZSCAYODSEAM-UHFFFAOYSA-N
XLogP2.43
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-3-sulfanylpentyl) propanoate?
The IUPAC name of (3-methyl-3-sulfanylpentyl) propanoate (CID 162348805) is (3-methyl-3-sulfanylpentyl) propanoate.
What is the SMILES notation for (3-methyl-3-sulfanylpentyl) propanoate?
The canonical SMILES for (3-methyl-3-sulfanylpentyl) propanoate is CCC(=O)OCCC(C)(S)CC.
What is the InChIKey of (3-methyl-3-sulfanylpentyl) propanoate?
The InChIKey is RFQZSCAYODSEAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-4-8(10)11-7-6-9(3,12)5-2/h12H,4-7H2,1-3H3.
What are the key properties of (3-methyl-3-sulfanylpentyl) propanoate?
(3-methyl-3-sulfanylpentyl) propanoate has a molecular weight of 190.31 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-3-sulfanylpentyl) propanoate is sourced from PubChem (CID 162348805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).