5-methylhex-2-ynethioic S-acid

C7H10OS — CID 57185394

IUPAC5-methylhex-2-ynethioic S-acid
SMILESCC(C)CC#CC(=O)S
InChIInChI=1S/C7H10OS/c1-6(2)4-3-5-7(8)9/h6H,4H2,1-2H3,(H,8,9)
InChIKeyVDFOEVZTJJQVNO-UHFFFAOYSA-N
MW142.22 g/mol
LogP1.49
Rot. Bonds1

About 5-methylhex-2-ynethioic S-acid

5-methylhex-2-ynethioic S-acid (PubChem CID 57185394) has the molecular formula C7H10OS and a molecular weight of 142.22 g/mol. Its IUPAC name is 5-methylhex-2-ynethioic S-acid.

Molecular Properties

Compound Name5-methylhex-2-ynethioic S-acid
PubChem CID57185394
Molecular FormulaC7H10OS
Molecular Weight142.22 g/mol
Exact Mass142.05
IUPAC Name5-methylhex-2-ynethioic S-acid
SMILESCC(C)CC#CC(=O)S
InChIInChI=1S/C7H10OS/c1-6(2)4-3-5-7(8)9/h6H,4H2,1-2H3,(H,8,9)
InChIKeyVDFOEVZTJJQVNO-UHFFFAOYSA-N
XLogP1.49
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.22
LogP ≤ 51.49
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methylhex-2-ynethioic S-acid?
The IUPAC name of 5-methylhex-2-ynethioic S-acid (CID 57185394) is 5-methylhex-2-ynethioic S-acid.
What is the SMILES notation for 5-methylhex-2-ynethioic S-acid?
The canonical SMILES for 5-methylhex-2-ynethioic S-acid is CC(C)CC#CC(=O)S.
What is the InChIKey of 5-methylhex-2-ynethioic S-acid?
The InChIKey is VDFOEVZTJJQVNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10OS/c1-6(2)4-3-5-7(8)9/h6H,4H2,1-2H3,(H,8,9).
What are the key properties of 5-methylhex-2-ynethioic S-acid?
5-methylhex-2-ynethioic S-acid has a molecular weight of 142.22 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylhex-2-ynethioic S-acid is sourced from PubChem (CID 57185394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).