[(E)-3-[[(2R)-butan-2-yl]disulfanyl]prop-1-enyl] (R)-methanesulfinate

C8H16O2S3 — CID 162990224

IUPAC[(E)-3-[[(2R)-butan-2-yl]disulfanyl]prop-1-enyl] (R)-methanesulfinate
SMILESCC[C@@H](C)SSC/C=C/O[S@](C)=O
InChIInChI=1S/C8H16O2S3/c1-4-8(2)12-11-7-5-6-10-13(3)9/h5-6,8H,4,7H2,1-3H3/b6-5+/t8-,13-/m1/s1
InChIKeyOQCBJFYTNWYVQJ-MRIIINAHSA-N
MW240.41 g/mol
LogP2.99
Rot. Bonds7

About [(E)-3-[[(2R)-butan-2-yl]disulfanyl]prop-1-enyl] (R)-methanesulfinate

[(E)-3-[[(2R)-butan-2-yl]disulfanyl]prop-1-enyl] (R)-methanesulfinate (PubChem CID 162990224) has the molecular formula C8H16O2S3 and a molecular weight of 240.41 g/mol. Its IUPAC name is [(E)-3-[[(2R)-butan-2-yl]disulfanyl]prop-1-enyl] (R)-methanesulfinate.

Molecular Properties

Compound Name[(E)-3-[[(2R)-butan-2-yl]disulfanyl]prop-1-enyl] (R)-methanesulfinate
PubChem CID162990224
Molecular FormulaC8H16O2S3
Molecular Weight240.41 g/mol
Exact Mass240.03
IUPAC Name[(E)-3-[[(2R)-butan-2-yl]disulfanyl]prop-1-enyl] (R)-methanesulfinate
SMILESCC[C@@H](C)SSC/C=C/O[S@](C)=O
InChIInChI=1S/C8H16O2S3/c1-4-8(2)12-11-7-5-6-10-13(3)9/h5-6,8H,4,7H2,1-3H3/b6-5+/t8-,13-/m1/s1
InChIKeyOQCBJFYTNWYVQJ-MRIIINAHSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.41
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-3-[[(2R)-butan-2-yl]disulfanyl]prop-1-enyl] (R)-methanesulfinate?
The IUPAC name of [(E)-3-[[(2R)-butan-2-yl]disulfanyl]prop-1-enyl] (R)-methanesulfinate (CID 162990224) is [(E)-3-[[(2R)-butan-2-yl]disulfanyl]prop-1-enyl] (R)-methanesulfinate.
What is the SMILES notation for [(E)-3-[[(2R)-butan-2-yl]disulfanyl]prop-1-enyl] (R)-methanesulfinate?
The canonical SMILES for [(E)-3-[[(2R)-butan-2-yl]disulfanyl]prop-1-enyl] (R)-methanesulfinate is CC[C@@H](C)SSC/C=C/O[S@](C)=O.
What is the InChIKey of [(E)-3-[[(2R)-butan-2-yl]disulfanyl]prop-1-enyl] (R)-methanesulfinate?
The InChIKey is OQCBJFYTNWYVQJ-MRIIINAHSA-N. The full InChI is InChI=1S/C8H16O2S3/c1-4-8(2)12-11-7-5-6-10-13(3)9/h5-6,8H,4,7H2,1-3H3/b6-5+/t8-,13-/m1/s1.
What are the key properties of [(E)-3-[[(2R)-butan-2-yl]disulfanyl]prop-1-enyl] (R)-methanesulfinate?
[(E)-3-[[(2R)-butan-2-yl]disulfanyl]prop-1-enyl] (R)-methanesulfinate has a molecular weight of 240.41 g/mol, XLogP of 2.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-[[(2R)-butan-2-yl]disulfanyl]prop-1-enyl] (R)-methanesulfinate is sourced from PubChem (CID 162990224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).