11-propan-2-ylsulfanylundecanoic acid

C14H28O2S — CID 3025406

IUPAC11-propan-2-ylsulfanylundecanoic acid
SMILESCC(C)SCCCCCCCCCCC(=O)O
InChIInChI=1S/C14H28O2S/c1-13(2)17-12-10-8-6-4-3-5-7-9-11-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)
InChIKeyPKEPWUXLPFTMSN-UHFFFAOYSA-N
MW260.44 g/mol
LogP4.72
Rot. Bonds12

About 11-propan-2-ylsulfanylundecanoic acid

11-propan-2-ylsulfanylundecanoic acid (PubChem CID 3025406) has the molecular formula C14H28O2S and a molecular weight of 260.44 g/mol. Its IUPAC name is 11-propan-2-ylsulfanylundecanoic acid.

Molecular Properties

Compound Name11-propan-2-ylsulfanylundecanoic acid
PubChem CID3025406
Molecular FormulaC14H28O2S
Molecular Weight260.44 g/mol
Exact Mass260.18
IUPAC Name11-propan-2-ylsulfanylundecanoic acid
SMILESCC(C)SCCCCCCCCCCC(=O)O
InChIInChI=1S/C14H28O2S/c1-13(2)17-12-10-8-6-4-3-5-7-9-11-14(15)16/h13H,3-12H2,1-2H3,(H,15,16)
InChIKeyPKEPWUXLPFTMSN-UHFFFAOYSA-N
XLogP4.72
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.44
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-propan-2-ylsulfanylundecanoic acid?
The IUPAC name of 11-propan-2-ylsulfanylundecanoic acid (CID 3025406) is 11-propan-2-ylsulfanylundecanoic acid.
What is the SMILES notation for 11-propan-2-ylsulfanylundecanoic acid?
The canonical SMILES for 11-propan-2-ylsulfanylundecanoic acid is CC(C)SCCCCCCCCCCC(=O)O.
What is the InChIKey of 11-propan-2-ylsulfanylundecanoic acid?
The InChIKey is PKEPWUXLPFTMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2S/c1-13(2)17-12-10-8-6-4-3-5-7-9-11-14(15)16/h13H,3-12H2,1-2H3,(H,15,16).
What are the key properties of 11-propan-2-ylsulfanylundecanoic acid?
11-propan-2-ylsulfanylundecanoic acid has a molecular weight of 260.44 g/mol, XLogP of 4.72, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-propan-2-ylsulfanylundecanoic acid is sourced from PubChem (CID 3025406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).