hexane-1,6-dithiol;prop-2-enoic acid

C9H18O2S2 — CID 87662922

IUPAChexane-1,6-dithiol;prop-2-enoic acid
SMILESC=CC(=O)O.SCCCCCCS
InChIInChI=1S/C6H14S2.C3H4O2/c7-5-3-1-2-4-6-8;1-2-3(4)5/h7-8H,1-6H2;2H,1H2,(H,4,5)
InChIKeyLOPBRTJUCUFFCK-UHFFFAOYSA-N
MW222.37 g/mol
LogP2.66
Rot. Bonds6

About hexane-1,6-dithiol;prop-2-enoic acid

hexane-1,6-dithiol;prop-2-enoic acid (PubChem CID 87662922) has the molecular formula C9H18O2S2 and a molecular weight of 222.37 g/mol. Its IUPAC name is hexane-1,6-dithiol;prop-2-enoic acid.

Molecular Properties

Compound Namehexane-1,6-dithiol;prop-2-enoic acid
PubChem CID87662922
Molecular FormulaC9H18O2S2
Molecular Weight222.37 g/mol
Exact Mass222.07
IUPAC Namehexane-1,6-dithiol;prop-2-enoic acid
SMILESC=CC(=O)O.SCCCCCCS
InChIInChI=1S/C6H14S2.C3H4O2/c7-5-3-1-2-4-6-8;1-2-3(4)5/h7-8H,1-6H2;2H,1H2,(H,4,5)
InChIKeyLOPBRTJUCUFFCK-UHFFFAOYSA-N
XLogP2.66
TPSA37.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.37
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-aminoethanethiol;prop-2-enoic acid
CID 159161663
prop-2-enoic acid;sulfanol
CID 159751366
icosane;nonadecane;bis(prop-2-enoic acid)
CID 173305512
decanedioic acid;prop-2-enoic acid
CID 87433899
heptadecane;prop-2-enoic acid
CID 158681422
methanethiol;prop-2-enoic acid
CID 158379466
carbonothioic O,S-acid;prop-2-enoic acid
CID 87149914
CID 157364078
CID 157364078
Acrylic acid potassium salt
CID 87124626
prop-2-enoic acid;hydrochloride
CID 22354205
lutetium;tris(prop-2-enoic acid)
CID 168865611
prop-2-enoic acid;hexahydrate
CID 172682107

Frequently Asked Questions

What is the IUPAC name of hexane-1,6-dithiol;prop-2-enoic acid?
The IUPAC name of hexane-1,6-dithiol;prop-2-enoic acid (CID 87662922) is hexane-1,6-dithiol;prop-2-enoic acid.
What is the SMILES notation for hexane-1,6-dithiol;prop-2-enoic acid?
The canonical SMILES for hexane-1,6-dithiol;prop-2-enoic acid is C=CC(=O)O.SCCCCCCS.
What is the InChIKey of hexane-1,6-dithiol;prop-2-enoic acid?
The InChIKey is LOPBRTJUCUFFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14S2.C3H4O2/c7-5-3-1-2-4-6-8;1-2-3(4)5/h7-8H,1-6H2;2H,1H2,(H,4,5).
What are the key properties of hexane-1,6-dithiol;prop-2-enoic acid?
hexane-1,6-dithiol;prop-2-enoic acid has a molecular weight of 222.37 g/mol, XLogP of 2.66, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,6-dithiol;prop-2-enoic acid is sourced from PubChem (CID 87662922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).