cycloheptene-1,2-dicarbothioic S-acid

C9H12O2S2 — CID 89011326

IUPACcycloheptene-1,2-dicarbothioic S-acid
SMILESO=C(S)C1=C(C(=O)S)CCCCC1
InChIInChI=1S/C9H12O2S2/c10-8(12)6-4-2-1-3-5-7(6)9(11)13/h1-5H2,(H,10,12)(H,11,13)
InChIKeyDFRXNSYBKHEERU-UHFFFAOYSA-N
MW216.33 g/mol
LogP2.16
Rot. Bonds2

About cycloheptene-1,2-dicarbothioic S-acid

cycloheptene-1,2-dicarbothioic S-acid (PubChem CID 89011326) has the molecular formula C9H12O2S2 and a molecular weight of 216.33 g/mol. Its IUPAC name is cycloheptene-1,2-dicarbothioic S-acid.

Molecular Properties

Compound Namecycloheptene-1,2-dicarbothioic S-acid
PubChem CID89011326
Molecular FormulaC9H12O2S2
Molecular Weight216.33 g/mol
Exact Mass216.03
IUPAC Namecycloheptene-1,2-dicarbothioic S-acid
SMILESO=C(S)C1=C(C(=O)S)CCCCC1
InChIInChI=1S/C9H12O2S2/c10-8(12)6-4-2-1-3-5-7(6)9(11)13/h1-5H2,(H,10,12)(H,11,13)
InChIKeyDFRXNSYBKHEERU-UHFFFAOYSA-N
XLogP2.16
TPSA34.14 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.33
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cyclohexene-1,2-dicarboxylic acid
CID 6958
2-hydroxycyclohexene-1-carboxylic acid
CID 54725084
2-bromocyclooctene-1-carboxylic acid
CID 75300342
cycloocta-1,5-diene-1,2,5,6-tetracarboxylic acid
CID 54208574
2,3,4,5-tetrahydrooxepine-6,7-dicarboxylic acid
CID 18790846
2-acetyloxycyclohexene-1-carboxylic acid
CID 175607129
2-chloro-N,N-dimethylcycloheptene-1-carboxamide
CID 134917938
(1Z)-cyclooctene-1,2,3-tricarboxylic acid
CID 121331499
cyclotetradecane-1,2,3,4-tetrathione
CID 87490908
2-cyclopentylidene-2-sulfanylacetic acid
CID 11686555
bis(ethenyl) cyclohexene-1,2-dicarboxylate
CID 101305752
2-(2-methylpropanoyl)cyclopentene-1-carboxylic acid
CID 23588087

Frequently Asked Questions

What is the IUPAC name of cycloheptene-1,2-dicarbothioic S-acid?
The IUPAC name of cycloheptene-1,2-dicarbothioic S-acid (CID 89011326) is cycloheptene-1,2-dicarbothioic S-acid.
What is the SMILES notation for cycloheptene-1,2-dicarbothioic S-acid?
The canonical SMILES for cycloheptene-1,2-dicarbothioic S-acid is O=C(S)C1=C(C(=O)S)CCCCC1.
What is the InChIKey of cycloheptene-1,2-dicarbothioic S-acid?
The InChIKey is DFRXNSYBKHEERU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S2/c10-8(12)6-4-2-1-3-5-7(6)9(11)13/h1-5H2,(H,10,12)(H,11,13).
What are the key properties of cycloheptene-1,2-dicarbothioic S-acid?
cycloheptene-1,2-dicarbothioic S-acid has a molecular weight of 216.33 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptene-1,2-dicarbothioic S-acid is sourced from PubChem (CID 89011326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).