hex-2-ynethioic S-acid

C6H8OS — CID 57208590

IUPAChex-2-ynethioic S-acid
SMILESCCCC#CC(=O)S
InChIInChI=1S/C6H8OS/c1-2-3-4-5-6(7)8/h2-3H2,1H3,(H,7,8)
InChIKeyAXWLXGKLVWIWBA-UHFFFAOYSA-N
MW128.20 g/mol
LogP1.25
Rot. Bonds1

About hex-2-ynethioic S-acid

hex-2-ynethioic S-acid (PubChem CID 57208590) has the molecular formula C6H8OS and a molecular weight of 128.20 g/mol. Its IUPAC name is hex-2-ynethioic S-acid.

Molecular Properties

Compound Namehex-2-ynethioic S-acid
PubChem CID57208590
Molecular FormulaC6H8OS
Molecular Weight128.20 g/mol
Exact Mass128.03
IUPAC Namehex-2-ynethioic S-acid
SMILESCCCC#CC(=O)S
InChIInChI=1S/C6H8OS/c1-2-3-4-5-6(7)8/h2-3H2,1H3,(H,7,8)
InChIKeyAXWLXGKLVWIWBA-UHFFFAOYSA-N
XLogP1.25
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.20
LogP ≤ 51.25
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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Related Compounds

2,2-dimethyloct-4-yn-3-one
CID 14044073
2-hydroxy-2-methyloct-4-yn-3-one
CID 101429118
5-methylhex-2-ynethioic S-acid
CID 57185394
octa-2,4-diynoate
CID 5247370
non-5-yn-2-one
CID 14901661
1-cyclohexylhex-2-yn-1-one
CID 100923593
methyl (E)-3-methyloct-2-en-4-ynoate
CID 135083767
6-methylidenenon-4-yne
CID 15584278
hept-3-ynamide
CID 55289382
non-4-yn-3-one
CID 10887980
hexadeca-4,6,10,12-tetraynoic acid
CID 168864619
1-(acetyl-methyl-pent-1-ynylsilyl)ethanone
CID 89427508

Frequently Asked Questions

What is the IUPAC name of hex-2-ynethioic S-acid?
The IUPAC name of hex-2-ynethioic S-acid (CID 57208590) is hex-2-ynethioic S-acid.
What is the SMILES notation for hex-2-ynethioic S-acid?
The canonical SMILES for hex-2-ynethioic S-acid is CCCC#CC(=O)S.
What is the InChIKey of hex-2-ynethioic S-acid?
The InChIKey is AXWLXGKLVWIWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8OS/c1-2-3-4-5-6(7)8/h2-3H2,1H3,(H,7,8).
What are the key properties of hex-2-ynethioic S-acid?
hex-2-ynethioic S-acid has a molecular weight of 128.20 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hex-2-ynethioic S-acid is sourced from PubChem (CID 57208590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).