methyl (1S,2R)-2-(1,3-dithiolan-2-yl)cyclopent-3-ene-1-carboxylate

C10H14O2S2 — CID 22788693

IUPACmethyl (1S,2R)-2-(1,3-dithiolan-2-yl)cyclopent-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CC=C[C@H]1C1SCCS1
InChIInChI=1S/C10H14O2S2/c1-12-9(11)7-3-2-4-8(7)10-13-5-6-14-10/h2,4,7-8,10H,3,5-6H2,1H3/t7-,8+/m0/s1
InChIKeyZOHXACCRXSMXNJ-JGVFFNPUSA-N
MW230.35 g/mol
LogP2.16
Rot. Bonds2

About methyl (1S,2R)-2-(1,3-dithiolan-2-yl)cyclopent-3-ene-1-carboxylate

methyl (1S,2R)-2-(1,3-dithiolan-2-yl)cyclopent-3-ene-1-carboxylate (PubChem CID 22788693) has the molecular formula C10H14O2S2 and a molecular weight of 230.35 g/mol. Its IUPAC name is methyl (1S,2R)-2-(1,3-dithiolan-2-yl)cyclopent-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R)-2-(1,3-dithiolan-2-yl)cyclopent-3-ene-1-carboxylate
PubChem CID22788693
Molecular FormulaC10H14O2S2
Molecular Weight230.35 g/mol
Exact Mass230.04
IUPAC Namemethyl (1S,2R)-2-(1,3-dithiolan-2-yl)cyclopent-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CC=C[C@H]1C1SCCS1
InChIInChI=1S/C10H14O2S2/c1-12-9(11)7-3-2-4-8(7)10-13-5-6-14-10/h2,4,7-8,10H,3,5-6H2,1H3/t7-,8+/m0/s1
InChIKeyZOHXACCRXSMXNJ-JGVFFNPUSA-N
XLogP2.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-thiabicyclo[2.2.1]hept-5-ene-3-carboxylate
CID 14141693
Methyl 2-(1,3-dithian-2-yl)cyclopent-3-ene-1-carboxylate
CID 12510791
trans-Methyl-3-(1.3-dithian2-yl)-4-cyclopentene-2-carboxylate
CID 12510792
Methyl 2,3,3a,7a-tetrahydro-1-benzothiophene-3-carboxylate
CID 19038176
4-(1,3-Dithiolan-2-yl)-5-methylcyclopent-2-ene-1-carboxylic acid
CID 21551971
(1S,2R)-2-(1,3-dithiolan-2-yl)cyclopent-3-ene-1-carboxylic acid
CID 22788691
methyl (1S,2R)-2-(1,3-dithian-2-yl)cyclopent-3-ene-1-carboxylate
CID 22788692
(1R,5S)-4-(1,3-dithiolan-2-yl)-5-methylcyclopent-2-ene-1-carboxylic acid
CID 22788697
(1S,2S)-2-(1,3-dithiolan-2-yl)cyclopent-3-ene-1-carboxylic acid
CID 22788699
methyl (1S,2S)-2-(1,3-dithian-2-yl)cyclopent-3-ene-1-carboxylate
CID 22788700
methyl (1S,2S)-2-(1,3-dithiolan-2-yl)cyclopent-3-ene-1-carboxylate
CID 22788701
2-(1,3-Dithiolan-2-yl)-5-methylcyclopent-3-ene-1-carboxylic acid
CID 88836992

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R)-2-(1,3-dithiolan-2-yl)cyclopent-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,2R)-2-(1,3-dithiolan-2-yl)cyclopent-3-ene-1-carboxylate (CID 22788693) is methyl (1S,2R)-2-(1,3-dithiolan-2-yl)cyclopent-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,2R)-2-(1,3-dithiolan-2-yl)cyclopent-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,2R)-2-(1,3-dithiolan-2-yl)cyclopent-3-ene-1-carboxylate is COC(=O)[C@H]1CC=C[C@H]1C1SCCS1.
What is the InChIKey of methyl (1S,2R)-2-(1,3-dithiolan-2-yl)cyclopent-3-ene-1-carboxylate?
The InChIKey is ZOHXACCRXSMXNJ-JGVFFNPUSA-N. The full InChI is InChI=1S/C10H14O2S2/c1-12-9(11)7-3-2-4-8(7)10-13-5-6-14-10/h2,4,7-8,10H,3,5-6H2,1H3/t7-,8+/m0/s1.
What are the key properties of methyl (1S,2R)-2-(1,3-dithiolan-2-yl)cyclopent-3-ene-1-carboxylate?
methyl (1S,2R)-2-(1,3-dithiolan-2-yl)cyclopent-3-ene-1-carboxylate has a molecular weight of 230.35 g/mol, XLogP of 2.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R)-2-(1,3-dithiolan-2-yl)cyclopent-3-ene-1-carboxylate is sourced from PubChem (CID 22788693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).