(2-methyl-3-sulfanylpentyl) acetate

C8H16O2S — CID 6430876

IUPAC(2-methyl-3-sulfanylpentyl) acetate
SMILESCCC(S)C(C)COC(C)=O
InChIInChI=1S/C8H16O2S/c1-4-8(11)6(2)5-10-7(3)9/h6,8,11H,4-5H2,1-3H3
InChIKeyRVVSZQSNXSLHMC-UHFFFAOYSA-N
MW176.28 g/mol
LogP1.89
Rot. Bonds4

About (2-methyl-3-sulfanylpentyl) acetate

(2-methyl-3-sulfanylpentyl) acetate (PubChem CID 6430876) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is (2-methyl-3-sulfanylpentyl) acetate.

Molecular Properties

Compound Name(2-methyl-3-sulfanylpentyl) acetate
PubChem CID6430876
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name(2-methyl-3-sulfanylpentyl) acetate
SMILESCCC(S)C(C)COC(C)=O
InChIInChI=1S/C8H16O2S/c1-4-8(11)6(2)5-10-7(3)9/h6,8,11H,4-5H2,1-3H3
InChIKeyRVVSZQSNXSLHMC-UHFFFAOYSA-N
XLogP1.89
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 51.89
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 (2-methyl-3-sulfanylpentyl) acetate?
The IUPAC name of (2-methyl-3-sulfanylpentyl) acetate (CID 6430876) is (2-methyl-3-sulfanylpentyl) acetate.
What is the SMILES notation for (2-methyl-3-sulfanylpentyl) acetate?
The canonical SMILES for (2-methyl-3-sulfanylpentyl) acetate is CCC(S)C(C)COC(C)=O.
What is the InChIKey of (2-methyl-3-sulfanylpentyl) acetate?
The InChIKey is RVVSZQSNXSLHMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-4-8(11)6(2)5-10-7(3)9/h6,8,11H,4-5H2,1-3H3.
What are the key properties of (2-methyl-3-sulfanylpentyl) acetate?
(2-methyl-3-sulfanylpentyl) acetate has a molecular weight of 176.28 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3-sulfanylpentyl) acetate is sourced from PubChem (CID 6430876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).