2-methylpropyl 2-sulfanylpentanoate

C9H18O2S — CID 87341273

IUPAC2-methylpropyl 2-sulfanylpentanoate
SMILESCCCC(S)C(=O)OCC(C)C
InChIInChI=1S/C9H18O2S/c1-4-5-8(12)9(10)11-6-7(2)3/h7-8,12H,4-6H2,1-3H3
InChIKeyAOWRTHJZFTYACP-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.28
Rot. Bonds5

About 2-methylpropyl 2-sulfanylpentanoate

2-methylpropyl 2-sulfanylpentanoate (PubChem CID 87341273) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is 2-methylpropyl 2-sulfanylpentanoate.

Molecular Properties

Compound Name2-methylpropyl 2-sulfanylpentanoate
PubChem CID87341273
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Name2-methylpropyl 2-sulfanylpentanoate
SMILESCCCC(S)C(=O)OCC(C)C
InChIInChI=1S/C9H18O2S/c1-4-5-8(12)9(10)11-6-7(2)3/h7-8,12H,4-6H2,1-3H3
InChIKeyAOWRTHJZFTYACP-UHFFFAOYSA-N
XLogP2.28
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 ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis(2-methylpropyl) 2-sulfanylbutanedioate
CID 3017591
2-methylpropyl 2-propylpentyl carbonate
CID 138486320
bis(2-methylpropyl) 2-butylpropanedioate
CID 141396067
2-methylpropyl (2S)-2-ethylhexanoate
CID 40565508
1-ethoxybutyl 2-sulfanylpentanoate
CID 18962185
alumane;2-methylpropyl 2-ethylhexanoate
CID 174410098
2-ethoxypropyl 2-sulfanylpropanoate
CID 91229316
bis(2-methylpropyl) 2,3-dipropoxybutanedioate
CID 139989269
2-methylpropyl hexanoate;2-methylpropyl 2-methylpentanoate
CID 87594188
4-O-hexan-3-yl 1-O-(2-methylpropyl) (E)-but-2-enedioate
CID 91721924
2-methylpropyl 2-ethylnonanoate
CID 175297252
butanoic acid;2-methylpropyl 2-methylpropanoate
CID 174912688

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-sulfanylpentanoate?
The IUPAC name of 2-methylpropyl 2-sulfanylpentanoate (CID 87341273) is 2-methylpropyl 2-sulfanylpentanoate.
What is the SMILES notation for 2-methylpropyl 2-sulfanylpentanoate?
The canonical SMILES for 2-methylpropyl 2-sulfanylpentanoate is CCCC(S)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2-sulfanylpentanoate?
The InChIKey is AOWRTHJZFTYACP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-4-5-8(12)9(10)11-6-7(2)3/h7-8,12H,4-6H2,1-3H3.
What are the key properties of 2-methylpropyl 2-sulfanylpentanoate?
2-methylpropyl 2-sulfanylpentanoate has a molecular weight of 190.31 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-sulfanylpentanoate is sourced from PubChem (CID 87341273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).