pentyl 2-methyl-2-sulfanylpropanoate

C9H18O2S — CID 87712895

IUPACpentyl 2-methyl-2-sulfanylpropanoate
SMILESCCCCCOC(=O)C(C)(C)S
InChIInChI=1S/C9H18O2S/c1-4-5-6-7-11-8(10)9(2,3)12/h12H,4-7H2,1-3H3
InChIKeyWCTIXBSYRSVLQF-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.43
Rot. Bonds5

About pentyl 2-methyl-2-sulfanylpropanoate

pentyl 2-methyl-2-sulfanylpropanoate (PubChem CID 87712895) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is pentyl 2-methyl-2-sulfanylpropanoate.

Molecular Properties

Compound Namepentyl 2-methyl-2-sulfanylpropanoate
PubChem CID87712895
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Namepentyl 2-methyl-2-sulfanylpropanoate
SMILESCCCCCOC(=O)C(C)(C)S
InChIInChI=1S/C9H18O2S/c1-4-5-6-7-11-8(10)9(2,3)12/h12H,4-7H2,1-3H3
InChIKeyWCTIXBSYRSVLQF-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

dipentyl 2,2,3,3-tetramethylbutanedioate
CID 151610972
1-O-pentadecyl 3-O-pentyl 2,2-dimethylpropanedioate
CID 91733314
1-O-octyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714605
1-O-heptadecyl 3-O-undecyl 2,2-dimethylpropanedioate
CID 91714586
dioctyl 2,2,3,3-tetramethylbutanedioate
CID 169094094
1-O-nonyl 3-O-tetradecyl 2,2-dimethylpropanedioate
CID 91714620
1-O-hexyl 3-O-tridecyl 2,2-dimethylpropanedioate
CID 91699185
heptadecyl 2,2-dimethylpropanoate
CID 568514
1-O-octyl 3-O-pentadecyl 2,2-dimethylpropanedioate
CID 91714576
pentyl 2-bromo-2-hydroxypropanoate
CID 175587933
undecyl 2-bromo-2-methylpropanoate
CID 87551125
pentyl 2,2-dimethylbutanoate
CID 59940538

Frequently Asked Questions

What is the IUPAC name of pentyl 2-methyl-2-sulfanylpropanoate?
The IUPAC name of pentyl 2-methyl-2-sulfanylpropanoate (CID 87712895) is pentyl 2-methyl-2-sulfanylpropanoate.
What is the SMILES notation for pentyl 2-methyl-2-sulfanylpropanoate?
The canonical SMILES for pentyl 2-methyl-2-sulfanylpropanoate is CCCCCOC(=O)C(C)(C)S.
What is the InChIKey of pentyl 2-methyl-2-sulfanylpropanoate?
The InChIKey is WCTIXBSYRSVLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-4-5-6-7-11-8(10)9(2,3)12/h12H,4-7H2,1-3H3.
What are the key properties of pentyl 2-methyl-2-sulfanylpropanoate?
pentyl 2-methyl-2-sulfanylpropanoate 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 pentyl 2-methyl-2-sulfanylpropanoate is sourced from PubChem (CID 87712895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).