sulfane;3-sulfanylpropyl 2-methylprop-2-enoate

C7H14O2S2 — CID 175403752

IUPACsulfane;3-sulfanylpropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCS.S
InChIInChI=1S/C7H12O2S.H2S/c1-6(2)7(8)9-4-3-5-10;/h10H,1,3-5H2,2H3;1H2
InChIKeyJBTLOYRRGSJPJG-UHFFFAOYSA-N
MW194.32 g/mol
LogP1.54
Rot. Bonds4

About sulfane;3-sulfanylpropyl 2-methylprop-2-enoate

sulfane;3-sulfanylpropyl 2-methylprop-2-enoate (PubChem CID 175403752) has the molecular formula C7H14O2S2 and a molecular weight of 194.32 g/mol. Its IUPAC name is sulfane;3-sulfanylpropyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namesulfane;3-sulfanylpropyl 2-methylprop-2-enoate
PubChem CID175403752
Molecular FormulaC7H14O2S2
Molecular Weight194.32 g/mol
Exact Mass194.04
IUPAC Namesulfane;3-sulfanylpropyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCS.S
InChIInChI=1S/C7H12O2S.H2S/c1-6(2)7(8)9-4-3-5-10;/h10H,1,3-5H2,2H3;1H2
InChIKeyJBTLOYRRGSJPJG-UHFFFAOYSA-N
XLogP1.54
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 51.54
H-Bond Donors ≤ 51
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

3-sulfanylpropyl 2-methylprop-2-enoate
CID 10034892
2-(3-sulfanylpropoxy)ethyl 2-methylprop-2-enoate
CID 89112339
bis[4-(2-methylprop-2-enoyloxy)butyl] oxalate
CID 118147382
ethene;4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;6-(2-methylprop-2-enoyloxy)hexyl 2-methylprop-2-enoate
CID 88685309
bis(ethane-1,2-diol);4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate
CID 88656789
4-[4-[4-(2-methylprop-2-enoyloxy)butoxy]butoxy]butyl 2-methylprop-2-enoate
CID 101360150
4-acetyloxybutyl 2-methylprop-2-enoate
CID 21403527
2-[bis[2-(2-methylprop-2-enoyloxy)ethyl]phosphanyl]ethyl 2-methylprop-2-enoate
CID 141098412
CID 90103632
CID 90103632
ethene;2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate
CID 173009937
3-[2-[3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]propyl 2-methylprop-2-enoate
CID 87490108
butyl 2-methylprop-2-enoate;λ2-stannane
CID 173448670

Frequently Asked Questions

What is the IUPAC name of sulfane;3-sulfanylpropyl 2-methylprop-2-enoate?
The IUPAC name of sulfane;3-sulfanylpropyl 2-methylprop-2-enoate (CID 175403752) is sulfane;3-sulfanylpropyl 2-methylprop-2-enoate.
What is the SMILES notation for sulfane;3-sulfanylpropyl 2-methylprop-2-enoate?
The canonical SMILES for sulfane;3-sulfanylpropyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCS.S.
What is the InChIKey of sulfane;3-sulfanylpropyl 2-methylprop-2-enoate?
The InChIKey is JBTLOYRRGSJPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S.H2S/c1-6(2)7(8)9-4-3-5-10;/h10H,1,3-5H2,2H3;1H2.
What are the key properties of sulfane;3-sulfanylpropyl 2-methylprop-2-enoate?
sulfane;3-sulfanylpropyl 2-methylprop-2-enoate has a molecular weight of 194.32 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sulfane;3-sulfanylpropyl 2-methylprop-2-enoate is sourced from PubChem (CID 175403752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).