hex-3-yne-2-sulfinate

C6H9O2S- — CID 91139894

IUPAChex-3-yne-2-sulfinate
SMILESCCC#CC(C)S(=O)[O-]
InChIInChI=1S/C6H10O2S/c1-3-4-5-6(2)9(7)8/h6H,3H2,1-2H3,(H,7,8)/p-1
InChIKeyAXVGFPNWQZOPKG-UHFFFAOYSA-M
MW145.20 g/mol
LogP0.67
Rot. Bonds1

About hex-3-yne-2-sulfinate

hex-3-yne-2-sulfinate (PubChem CID 91139894) has the molecular formula C6H9O2S- and a molecular weight of 145.20 g/mol. Its IUPAC name is hex-3-yne-2-sulfinate.

Molecular Properties

Compound Namehex-3-yne-2-sulfinate
PubChem CID91139894
Molecular FormulaC6H9O2S-
Molecular Weight145.20 g/mol
Exact Mass145.03
IUPAC Namehex-3-yne-2-sulfinate
SMILESCCC#CC(C)S(=O)[O-]
InChIInChI=1S/C6H10O2S/c1-3-4-5-6(2)9(7)8/h6H,3H2,1-2H3,(H,7,8)/p-1
InChIKeyAXVGFPNWQZOPKG-UHFFFAOYSA-M
XLogP0.67
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.20
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-cyanoethanesulfinate
CID 57151458
zinc bis(butane-2-sulfinate)
CID 88826639
1-tert-butylsulfinyl-1-hex-3-yn-2-ylaziridin-1-ium
CID 123140081
5,6,7-trimethyloct-3-yne
CID 123456158
CID 22408840
CID 22408840
propane sulfite
CID 21270602
1-ethoxyethanesulfinate
CID 174315970
(2S)-hept-4-yn-2-ol
CID 7568791
5-methoxy-6-methylhept-3-yne
CID 160743757
3-methylbut-1-yne-1-sulfinate
CID 91604791
(3R)-hept-4-yn-3-ol
CID 7010447
hex-1-yne-1-sulfinate
CID 57440958

Frequently Asked Questions

What is the IUPAC name of hex-3-yne-2-sulfinate?
The IUPAC name of hex-3-yne-2-sulfinate (CID 91139894) is hex-3-yne-2-sulfinate.
What is the SMILES notation for hex-3-yne-2-sulfinate?
The canonical SMILES for hex-3-yne-2-sulfinate is CCC#CC(C)S(=O)[O-].
What is the InChIKey of hex-3-yne-2-sulfinate?
The InChIKey is AXVGFPNWQZOPKG-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O2S/c1-3-4-5-6(2)9(7)8/h6H,3H2,1-2H3,(H,7,8)/p-1.
What are the key properties of hex-3-yne-2-sulfinate?
hex-3-yne-2-sulfinate has a molecular weight of 145.20 g/mol, XLogP of 0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-3-yne-2-sulfinate is sourced from PubChem (CID 91139894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).