4-ethylnonanethioic S-acid

C11H22OS — CID 57093694

IUPAC4-ethylnonanethioic S-acid
SMILESCCCCCC(CC)CCC(=O)S
InChIInChI=1S/C11H22OS/c1-3-5-6-7-10(4-2)8-9-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)
InChIKeyGULBUJFMJMBPPB-UHFFFAOYSA-N
MW202.36 g/mol
LogP3.83
Rot. Bonds8

About 4-ethylnonanethioic S-acid

4-ethylnonanethioic S-acid (PubChem CID 57093694) has the molecular formula C11H22OS and a molecular weight of 202.36 g/mol. Its IUPAC name is 4-ethylnonanethioic S-acid.

Molecular Properties

Compound Name4-ethylnonanethioic S-acid
PubChem CID57093694
Molecular FormulaC11H22OS
Molecular Weight202.36 g/mol
Exact Mass202.14
IUPAC Name4-ethylnonanethioic S-acid
SMILESCCCCCC(CC)CCC(=O)S
InChIInChI=1S/C11H22OS/c1-3-5-6-7-10(4-2)8-9-11(12)13/h10H,3-9H2,1-2H3,(H,12,13)
InChIKeyGULBUJFMJMBPPB-UHFFFAOYSA-N
XLogP3.83
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.36
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5-ethylundecan-2-one
CID 90150873
9-ethyloctadecanoic acid
CID 11045212
7-ethyldodecanoic acid
CID 5282689
12-ethyltetradecane-6,7-dione
CID 87921559
12-ethylhentriacontane
CID 91805956
15-ethyltetratriacontane
CID 23358557
7-ethyltetracosane
CID 22223872
7-ethyltetradecane
CID 529902
3,15-didodecyl-6,9,12-trioxoheptadecanebis(thioic S-acid)
CID 19981466
7-ethylundecan-3-one
CID 64522719
2-(6-ethylpentadecyl)propanedioic acid
CID 87568390
sodium 9-ethyloctadecanoate
CID 23382374

Frequently Asked Questions

What is the IUPAC name of 4-ethylnonanethioic S-acid?
The IUPAC name of 4-ethylnonanethioic S-acid (CID 57093694) is 4-ethylnonanethioic S-acid.
What is the SMILES notation for 4-ethylnonanethioic S-acid?
The canonical SMILES for 4-ethylnonanethioic S-acid is CCCCCC(CC)CCC(=O)S.
What is the InChIKey of 4-ethylnonanethioic S-acid?
The InChIKey is GULBUJFMJMBPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22OS/c1-3-5-6-7-10(4-2)8-9-11(12)13/h10H,3-9H2,1-2H3,(H,12,13).
What are the key properties of 4-ethylnonanethioic S-acid?
4-ethylnonanethioic S-acid has a molecular weight of 202.36 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylnonanethioic S-acid is sourced from PubChem (CID 57093694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).