ethyl 4-(5-hexyl-1,3-dithian-2-yl)cyclohexane-1-carboxylate

C19H34O2S2 — CID 14047244

IUPACethyl 4-(5-hexyl-1,3-dithian-2-yl)cyclohexane-1-carboxylate
SMILESCCCCCCC1CSC(C2CCC(C(=O)OCC)CC2)SC1
InChIInChI=1S/C19H34O2S2/c1-3-5-6-7-8-15-13-22-19(23-14-15)17-11-9-16(10-12-17)18(20)21-4-2/h15-17,19H,3-14H2,1-2H3
InChIKeyVGSVLOPHXCPDJQ-UHFFFAOYSA-N
MW358.61 g/mol
LogP5.75
Rot. Bonds8

About ethyl 4-(5-hexyl-1,3-dithian-2-yl)cyclohexane-1-carboxylate

ethyl 4-(5-hexyl-1,3-dithian-2-yl)cyclohexane-1-carboxylate (PubChem CID 14047244) has the molecular formula C19H34O2S2 and a molecular weight of 358.61 g/mol. Its IUPAC name is ethyl 4-(5-hexyl-1,3-dithian-2-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(5-hexyl-1,3-dithian-2-yl)cyclohexane-1-carboxylate
PubChem CID14047244
Molecular FormulaC19H34O2S2
Molecular Weight358.61 g/mol
Exact Mass358.20
IUPAC Nameethyl 4-(5-hexyl-1,3-dithian-2-yl)cyclohexane-1-carboxylate
SMILESCCCCCCC1CSC(C2CCC(C(=O)OCC)CC2)SC1
InChIInChI=1S/C19H34O2S2/c1-3-5-6-7-8-15-13-22-19(23-14-15)17-11-9-16(10-12-17)18(20)21-4-2/h15-17,19H,3-14H2,1-2H3
InChIKeyVGSVLOPHXCPDJQ-UHFFFAOYSA-N
XLogP5.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.61
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(5-hexyl-1,3-dithian-2-yl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-(5-hexyl-1,3-dithian-2-yl)cyclohexane-1-carboxylate (CID 14047244) is ethyl 4-(5-hexyl-1,3-dithian-2-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-(5-hexyl-1,3-dithian-2-yl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-(5-hexyl-1,3-dithian-2-yl)cyclohexane-1-carboxylate is CCCCCCC1CSC(C2CCC(C(=O)OCC)CC2)SC1.
What is the InChIKey of ethyl 4-(5-hexyl-1,3-dithian-2-yl)cyclohexane-1-carboxylate?
The InChIKey is VGSVLOPHXCPDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O2S2/c1-3-5-6-7-8-15-13-22-19(23-14-15)17-11-9-16(10-12-17)18(20)21-4-2/h15-17,19H,3-14H2,1-2H3.
What are the key properties of ethyl 4-(5-hexyl-1,3-dithian-2-yl)cyclohexane-1-carboxylate?
ethyl 4-(5-hexyl-1,3-dithian-2-yl)cyclohexane-1-carboxylate has a molecular weight of 358.61 g/mol, XLogP of 5.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(5-hexyl-1,3-dithian-2-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 14047244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).