2-propylhexanethioic S-acid

C9H18OS — CID 18377890

IUPAC2-propylhexanethioic S-acid
SMILESCCCCC(CCC)C(=O)S
InChIInChI=1S/C9H18OS/c1-3-5-7-8(6-4-2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChIKeyHKNAYMZORICBLQ-UHFFFAOYSA-N
MW174.31 g/mol
LogP3.05
Rot. Bonds6

About 2-propylhexanethioic S-acid

2-propylhexanethioic S-acid (PubChem CID 18377890) has the molecular formula C9H18OS and a molecular weight of 174.31 g/mol. Its IUPAC name is 2-propylhexanethioic S-acid.

Molecular Properties

Compound Name2-propylhexanethioic S-acid
PubChem CID18377890
Molecular FormulaC9H18OS
Molecular Weight174.31 g/mol
Exact Mass174.11
IUPAC Name2-propylhexanethioic S-acid
SMILESCCCCC(CCC)C(=O)S
InChIInChI=1S/C9H18OS/c1-3-5-7-8(6-4-2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChIKeyHKNAYMZORICBLQ-UHFFFAOYSA-N
XLogP3.05
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-propylhexanethioic S-acid?
The IUPAC name of 2-propylhexanethioic S-acid (CID 18377890) is 2-propylhexanethioic S-acid.
What is the SMILES notation for 2-propylhexanethioic S-acid?
The canonical SMILES for 2-propylhexanethioic S-acid is CCCCC(CCC)C(=O)S.
What is the InChIKey of 2-propylhexanethioic S-acid?
The InChIKey is HKNAYMZORICBLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS/c1-3-5-7-8(6-4-2)9(10)11/h8H,3-7H2,1-2H3,(H,10,11).
What are the key properties of 2-propylhexanethioic S-acid?
2-propylhexanethioic S-acid has a molecular weight of 174.31 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propylhexanethioic S-acid is sourced from PubChem (CID 18377890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).