methyl (4S)-4-methylsulfanyl-4-sulfanylcyclohexa-1,5-diene-1-carboxylate

C9H12O2S2 — CID 124640141

IUPACmethyl (4S)-4-methylsulfanyl-4-sulfanylcyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CC[C@](S)(SC)C=C1
InChIInChI=1S/C9H12O2S2/c1-11-8(10)7-3-5-9(12,13-2)6-4-7/h3-5,12H,6H2,1-2H3/t9-/m1/s1
InChIKeyWLJYFKMKBFRUOJ-SECBINFHSA-N
MW216.33 g/mol
LogP2.03
Rot. Bonds2

About methyl (4S)-4-methylsulfanyl-4-sulfanylcyclohexa-1,5-diene-1-carboxylate

methyl (4S)-4-methylsulfanyl-4-sulfanylcyclohexa-1,5-diene-1-carboxylate (PubChem CID 124640141) has the molecular formula C9H12O2S2 and a molecular weight of 216.33 g/mol. Its IUPAC name is methyl (4S)-4-methylsulfanyl-4-sulfanylcyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-methylsulfanyl-4-sulfanylcyclohexa-1,5-diene-1-carboxylate
PubChem CID124640141
Molecular FormulaC9H12O2S2
Molecular Weight216.33 g/mol
Exact Mass216.03
IUPAC Namemethyl (4S)-4-methylsulfanyl-4-sulfanylcyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CC[C@](S)(SC)C=C1
InChIInChI=1S/C9H12O2S2/c1-11-8(10)7-3-5-9(12,13-2)6-4-7/h3-5,12H,6H2,1-2H3/t9-/m1/s1
InChIKeyWLJYFKMKBFRUOJ-SECBINFHSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-methylsulfanyl-4-sulfanylcyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl (4S)-4-methylsulfanyl-4-sulfanylcyclohexa-1,5-diene-1-carboxylate (CID 124640141) is methyl (4S)-4-methylsulfanyl-4-sulfanylcyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl (4S)-4-methylsulfanyl-4-sulfanylcyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl (4S)-4-methylsulfanyl-4-sulfanylcyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=CC[C@](S)(SC)C=C1.
What is the InChIKey of methyl (4S)-4-methylsulfanyl-4-sulfanylcyclohexa-1,5-diene-1-carboxylate?
The InChIKey is WLJYFKMKBFRUOJ-SECBINFHSA-N. The full InChI is InChI=1S/C9H12O2S2/c1-11-8(10)7-3-5-9(12,13-2)6-4-7/h3-5,12H,6H2,1-2H3/t9-/m1/s1.
What are the key properties of methyl (4S)-4-methylsulfanyl-4-sulfanylcyclohexa-1,5-diene-1-carboxylate?
methyl (4S)-4-methylsulfanyl-4-sulfanylcyclohexa-1,5-diene-1-carboxylate has a molecular weight of 216.33 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-methylsulfanyl-4-sulfanylcyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 124640141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).