3-(4-methylcyclopent-2-en-1-yl)propylsulfanylmethyl acetate

C12H20O2S — CID 155014415

IUPAC3-(4-methylcyclopent-2-en-1-yl)propylsulfanylmethyl acetate
SMILESCC(=O)OCSCCCC1C=CC(C)C1
InChIInChI=1S/C12H20O2S/c1-10-5-6-12(8-10)4-3-7-15-9-14-11(2)13/h5-6,10,12H,3-4,7-9H2,1-2H3
InChIKeyAQMGVNTVGATNOP-UHFFFAOYSA-N
MW228.36 g/mol
LogP3.23
Rot. Bonds6

About 3-(4-methylcyclopent-2-en-1-yl)propylsulfanylmethyl acetate

3-(4-methylcyclopent-2-en-1-yl)propylsulfanylmethyl acetate (PubChem CID 155014415) has the molecular formula C12H20O2S and a molecular weight of 228.36 g/mol. Its IUPAC name is 3-(4-methylcyclopent-2-en-1-yl)propylsulfanylmethyl acetate.

Molecular Properties

Compound Name3-(4-methylcyclopent-2-en-1-yl)propylsulfanylmethyl acetate
PubChem CID155014415
Molecular FormulaC12H20O2S
Molecular Weight228.36 g/mol
Exact Mass228.12
IUPAC Name3-(4-methylcyclopent-2-en-1-yl)propylsulfanylmethyl acetate
SMILESCC(=O)OCSCCCC1C=CC(C)C1
InChIInChI=1S/C12H20O2S/c1-10-5-6-12(8-10)4-3-7-15-9-14-11(2)13/h5-6,10,12H,3-4,7-9H2,1-2H3
InChIKeyAQMGVNTVGATNOP-UHFFFAOYSA-N
XLogP3.23
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylcyclopent-2-en-1-yl)propylsulfanylmethyl acetate?
The IUPAC name of 3-(4-methylcyclopent-2-en-1-yl)propylsulfanylmethyl acetate (CID 155014415) is 3-(4-methylcyclopent-2-en-1-yl)propylsulfanylmethyl acetate.
What is the SMILES notation for 3-(4-methylcyclopent-2-en-1-yl)propylsulfanylmethyl acetate?
The canonical SMILES for 3-(4-methylcyclopent-2-en-1-yl)propylsulfanylmethyl acetate is CC(=O)OCSCCCC1C=CC(C)C1.
What is the InChIKey of 3-(4-methylcyclopent-2-en-1-yl)propylsulfanylmethyl acetate?
The InChIKey is AQMGVNTVGATNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S/c1-10-5-6-12(8-10)4-3-7-15-9-14-11(2)13/h5-6,10,12H,3-4,7-9H2,1-2H3.
What are the key properties of 3-(4-methylcyclopent-2-en-1-yl)propylsulfanylmethyl acetate?
3-(4-methylcyclopent-2-en-1-yl)propylsulfanylmethyl acetate has a molecular weight of 228.36 g/mol, XLogP of 3.23, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylcyclopent-2-en-1-yl)propylsulfanylmethyl acetate is sourced from PubChem (CID 155014415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).