hex-1-yne-1-sulfinate

C6H9O2S- — CID 57440958

IUPAChex-1-yne-1-sulfinate
SMILESCCCCC#CS(=O)[O-]
InChIInChI=1S/C6H10O2S/c1-2-3-4-5-6-9(7)8/h2-4H2,1H3,(H,7,8)/p-1
InChIKeyRXDHBRIDCMOKIH-UHFFFAOYSA-M
MW145.20 g/mol
LogP1.02
Rot. Bonds2

About hex-1-yne-1-sulfinate

hex-1-yne-1-sulfinate (PubChem CID 57440958) has the molecular formula C6H9O2S- and a molecular weight of 145.20 g/mol. Its IUPAC name is hex-1-yne-1-sulfinate.

Molecular Properties

Compound Namehex-1-yne-1-sulfinate
PubChem CID57440958
Molecular FormulaC6H9O2S-
Molecular Weight145.20 g/mol
Exact Mass145.03
IUPAC Namehex-1-yne-1-sulfinate
SMILESCCCCC#CS(=O)[O-]
InChIInChI=1S/C6H10O2S/c1-2-3-4-5-6-9(7)8/h2-4H2,1H3,(H,7,8)/p-1
InChIKeyRXDHBRIDCMOKIH-UHFFFAOYSA-M
XLogP1.02
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.20
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of hex-1-yne-1-sulfinate?
The IUPAC name of hex-1-yne-1-sulfinate (CID 57440958) is hex-1-yne-1-sulfinate.
What is the SMILES notation for hex-1-yne-1-sulfinate?
The canonical SMILES for hex-1-yne-1-sulfinate is CCCCC#CS(=O)[O-].
What is the InChIKey of hex-1-yne-1-sulfinate?
The InChIKey is RXDHBRIDCMOKIH-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H10O2S/c1-2-3-4-5-6-9(7)8/h2-4H2,1H3,(H,7,8)/p-1.
What are the key properties of hex-1-yne-1-sulfinate?
hex-1-yne-1-sulfinate has a molecular weight of 145.20 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hex-1-yne-1-sulfinate is sourced from PubChem (CID 57440958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).