(3-methyl-3-sulfanylpentyl) acetate

C8H16O2S — CID 156690111

IUPAC(3-methyl-3-sulfanylpentyl) acetate
SMILESCCC(C)(S)CCOC(C)=O
InChIInChI=1S/C8H16O2S/c1-4-8(3,11)5-6-10-7(2)9/h11H,4-6H2,1-3H3
InChIKeyDGIMHZHHCRFJDM-UHFFFAOYSA-N
MW176.28 g/mol
LogP2.04
Rot. Bonds4

About (3-methyl-3-sulfanylpentyl) acetate

(3-methyl-3-sulfanylpentyl) acetate (PubChem CID 156690111) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is (3-methyl-3-sulfanylpentyl) acetate.

Molecular Properties

Compound Name(3-methyl-3-sulfanylpentyl) acetate
PubChem CID156690111
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Name(3-methyl-3-sulfanylpentyl) acetate
SMILESCCC(C)(S)CCOC(C)=O
InChIInChI=1S/C8H16O2S/c1-4-8(3,11)5-6-10-7(2)9/h11H,4-6H2,1-3H3
InChIKeyDGIMHZHHCRFJDM-UHFFFAOYSA-N
XLogP2.04
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 ≤ 52.04
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) acetate?
The IUPAC name of (3-methyl-3-sulfanylpentyl) acetate (CID 156690111) is (3-methyl-3-sulfanylpentyl) acetate.
What is the SMILES notation for (3-methyl-3-sulfanylpentyl) acetate?
The canonical SMILES for (3-methyl-3-sulfanylpentyl) acetate is CCC(C)(S)CCOC(C)=O.
What is the InChIKey of (3-methyl-3-sulfanylpentyl) acetate?
The InChIKey is DGIMHZHHCRFJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-4-8(3,11)5-6-10-7(2)9/h11H,4-6H2,1-3H3.
What are the key properties of (3-methyl-3-sulfanylpentyl) acetate?
(3-methyl-3-sulfanylpentyl) acetate has a molecular weight of 176.28 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-3-sulfanylpentyl) acetate is sourced from PubChem (CID 156690111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).