1-S,2-S-diethyl cyclohexane-1,2-dicarbothioate

C12H20O2S2 — CID 59181102

IUPAC1-S,2-S-diethyl cyclohexane-1,2-dicarbothioate
SMILESCCSC(=O)C1CCCCC1C(=O)SCC
InChIInChI=1S/C12H20O2S2/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h9-10H,3-8H2,1-2H3
InChIKeyBFRVGCVSEYGTJR-UHFFFAOYSA-N
MW260.42 g/mol
LogP3.35
Rot. Bonds4

About 1-S,2-S-diethyl cyclohexane-1,2-dicarbothioate

1-S,2-S-diethyl cyclohexane-1,2-dicarbothioate (PubChem CID 59181102) has the molecular formula C12H20O2S2 and a molecular weight of 260.42 g/mol. Its IUPAC name is 1-S,2-S-diethyl cyclohexane-1,2-dicarbothioate.

Molecular Properties

Compound Name1-S,2-S-diethyl cyclohexane-1,2-dicarbothioate
PubChem CID59181102
Molecular FormulaC12H20O2S2
Molecular Weight260.42 g/mol
Exact Mass260.09
IUPAC Name1-S,2-S-diethyl cyclohexane-1,2-dicarbothioate
SMILESCCSC(=O)C1CCCCC1C(=O)SCC
InChIInChI=1S/C12H20O2S2/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h9-10H,3-8H2,1-2H3
InChIKeyBFRVGCVSEYGTJR-UHFFFAOYSA-N
XLogP3.35
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.42
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-S,2-S-diethyl cyclohexane-1,2-dicarbothioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

S-ethyl N-methyl-N-(2-methylcyclohexyl)carbamothioate
CID 21318327
S-butyl cyclopentanecarbothioate
CID 121296223
S-ethyl N-[(1R,2R)-2-chlorocyclohexyl]carbamothioate
CID 51415768
S-ethyl N-[(2S)-2-chlorocyclohexyl]carbamothioate
CID 18529331
1-[(1S,2R)-2-acetylcyclohexyl]propan-1-one
CID 144530099
acetic acid;cyclohexane-1,2-dicarboxylic acid
CID 66603349
ethyl (1S,3aR,7aS)-1-ethylsulfanylcarbonyl-7a-hydroxy-2,3,4,5,6,7-hexahydro-1H-indene-3a-carboxylate
CID 54757364
S-(2-sulfanylethyl) cyclohexanecarbothioate
CID 156524567
ethyl 2-tert-butylcyclohexane-1-carboxylate
CID 67415687
trans-ethyl (1S,2S)-2-methylcyclohexane-1-carboxylate
CID 28766550
N,N-dimethyl-2-propanoylcyclohexane-1-carboxamide
CID 144530066
trans-ethyl (1R,2R)-2-hydroxycyclohexane-1-carboxylate
CID 1268212

Frequently Asked Questions

What is the IUPAC name of 1-S,2-S-diethyl cyclohexane-1,2-dicarbothioate?
The IUPAC name of 1-S,2-S-diethyl cyclohexane-1,2-dicarbothioate (CID 59181102) is 1-S,2-S-diethyl cyclohexane-1,2-dicarbothioate.
What is the SMILES notation for 1-S,2-S-diethyl cyclohexane-1,2-dicarbothioate?
The canonical SMILES for 1-S,2-S-diethyl cyclohexane-1,2-dicarbothioate is CCSC(=O)C1CCCCC1C(=O)SCC.
What is the InChIKey of 1-S,2-S-diethyl cyclohexane-1,2-dicarbothioate?
The InChIKey is BFRVGCVSEYGTJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O2S2/c1-3-15-11(13)9-7-5-6-8-10(9)12(14)16-4-2/h9-10H,3-8H2,1-2H3.
What are the key properties of 1-S,2-S-diethyl cyclohexane-1,2-dicarbothioate?
1-S,2-S-diethyl cyclohexane-1,2-dicarbothioate has a molecular weight of 260.42 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-S,2-S-diethyl cyclohexane-1,2-dicarbothioate is sourced from PubChem (CID 59181102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).