2,3-bis(sulfanyl)propylsulfanyl 2-methylprop-2-enoate

C7H12O2S3 — CID 129193873

IUPAC2,3-bis(sulfanyl)propylsulfanyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OSCC(S)CS
InChIInChI=1S/C7H12O2S3/c1-5(2)7(8)9-12-4-6(11)3-10/h6,10-11H,1,3-4H2,2H3
InChIKeyYLXURQBBGOJQSS-UHFFFAOYSA-N
MW224.37 g/mol
LogP1.98
Rot. Bonds5

About 2,3-bis(sulfanyl)propylsulfanyl 2-methylprop-2-enoate

2,3-bis(sulfanyl)propylsulfanyl 2-methylprop-2-enoate (PubChem CID 129193873) has the molecular formula C7H12O2S3 and a molecular weight of 224.37 g/mol. Its IUPAC name is 2,3-bis(sulfanyl)propylsulfanyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2,3-bis(sulfanyl)propylsulfanyl 2-methylprop-2-enoate
PubChem CID129193873
Molecular FormulaC7H12O2S3
Molecular Weight224.37 g/mol
Exact Mass224.00
IUPAC Name2,3-bis(sulfanyl)propylsulfanyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OSCC(S)CS
InChIInChI=1S/C7H12O2S3/c1-5(2)7(8)9-12-4-6(11)3-10/h6,10-11H,1,3-4H2,2H3
InChIKeyYLXURQBBGOJQSS-UHFFFAOYSA-N
XLogP1.98
TPSA26.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis(sulfanyl)propyl 2-methylprop-2-enoate
CID 54337333
2,3-dichloropropylsulfanyl 2-methylprop-2-enoate
CID 139698347
1-(disulfanyl)propan-2-yl 2-methylprop-2-enoate
CID 174221047
propan-2-yl 2-methylprop-2-enoate
CID 146421311
2-methylprop-2-enoic acid;propane-1,2-dithiol
CID 87243789
dimethoxymethyl 2-methylprop-2-enoate
CID 23110377
[(2R,3R)-3-(2-methylprop-2-enoyloxy)butan-2-yl] 2-methylprop-2-enoate
CID 91001649
1-[2-[1-(2-methylprop-2-enoyloxy)ethylsulfanyl]ethylsulfanyl]ethyl 2-methylprop-2-enoate
CID 23044369
[(2S,4S)-4-(2-methylprop-2-enoyloxy)pentan-2-yl] 2-methylprop-2-enoate
CID 101184166
disulfanylethane;2-methylprop-2-enoyl 2-methylprop-2-enoate
CID 174917305
1-hydroxysulfanylethyl 2-methylprop-2-enoate
CID 23363156
diaminomethyl 2-methylprop-2-enoate
CID 18522879

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(sulfanyl)propylsulfanyl 2-methylprop-2-enoate?
The IUPAC name of 2,3-bis(sulfanyl)propylsulfanyl 2-methylprop-2-enoate (CID 129193873) is 2,3-bis(sulfanyl)propylsulfanyl 2-methylprop-2-enoate.
What is the SMILES notation for 2,3-bis(sulfanyl)propylsulfanyl 2-methylprop-2-enoate?
The canonical SMILES for 2,3-bis(sulfanyl)propylsulfanyl 2-methylprop-2-enoate is C=C(C)C(=O)OSCC(S)CS.
What is the InChIKey of 2,3-bis(sulfanyl)propylsulfanyl 2-methylprop-2-enoate?
The InChIKey is YLXURQBBGOJQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O2S3/c1-5(2)7(8)9-12-4-6(11)3-10/h6,10-11H,1,3-4H2,2H3.
What are the key properties of 2,3-bis(sulfanyl)propylsulfanyl 2-methylprop-2-enoate?
2,3-bis(sulfanyl)propylsulfanyl 2-methylprop-2-enoate has a molecular weight of 224.37 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(sulfanyl)propylsulfanyl 2-methylprop-2-enoate is sourced from PubChem (CID 129193873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).