ethyl 4-(1,3-dithian-2-ylidene)cyclohexane-1-carboxylate

C13H20O2S2 — CID 21057434

IUPACethyl 4-(1,3-dithian-2-ylidene)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(=C2SCCCS2)CC1
InChIInChI=1S/C13H20O2S2/c1-2-15-12(14)10-4-6-11(7-5-10)13-16-8-3-9-17-13/h10H,2-9H2,1H3
InChIKeyCTHSZVJCPGWGSZ-UHFFFAOYSA-N
MW272.43 g/mol
LogP3.82
Rot. Bonds2

About ethyl 4-(1,3-dithian-2-ylidene)cyclohexane-1-carboxylate

ethyl 4-(1,3-dithian-2-ylidene)cyclohexane-1-carboxylate (PubChem CID 21057434) has the molecular formula C13H20O2S2 and a molecular weight of 272.43 g/mol. Its IUPAC name is ethyl 4-(1,3-dithian-2-ylidene)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(1,3-dithian-2-ylidene)cyclohexane-1-carboxylate
PubChem CID21057434
Molecular FormulaC13H20O2S2
Molecular Weight272.43 g/mol
Exact Mass272.09
IUPAC Nameethyl 4-(1,3-dithian-2-ylidene)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(=C2SCCCS2)CC1
InChIInChI=1S/C13H20O2S2/c1-2-15-12(14)10-4-6-11(7-5-10)13-16-8-3-9-17-13/h10H,2-9H2,1H3
InChIKeyCTHSZVJCPGWGSZ-UHFFFAOYSA-N
XLogP3.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.43
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(1,3-dithian-2-ylidene)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(1,3-dithian-2-ylidene)cyclohexane-1-carboxylate (CID 21057434) is ethyl 4-(1,3-dithian-2-ylidene)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(1,3-dithian-2-ylidene)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(1,3-dithian-2-ylidene)cyclohexane-1-carboxylate is CCOC(=O)C1CCC(=C2SCCCS2)CC1.
What is the InChIKey of ethyl 4-(1,3-dithian-2-ylidene)cyclohexane-1-carboxylate?
The InChIKey is CTHSZVJCPGWGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S2/c1-2-15-12(14)10-4-6-11(7-5-10)13-16-8-3-9-17-13/h10H,2-9H2,1H3.
What are the key properties of ethyl 4-(1,3-dithian-2-ylidene)cyclohexane-1-carboxylate?
ethyl 4-(1,3-dithian-2-ylidene)cyclohexane-1-carboxylate has a molecular weight of 272.43 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(1,3-dithian-2-ylidene)cyclohexane-1-carboxylate is sourced from PubChem (CID 21057434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).