ethyl 2-decan-2-yl-1,3-dithiane-2-carboxylate

C17H32O2S2 — CID 11078117

IUPACethyl 2-decan-2-yl-1,3-dithiane-2-carboxylate
SMILESCCCCCCCCC(C)C1(C(=O)OCC)SCCCS1
InChIInChI=1S/C17H32O2S2/c1-4-6-7-8-9-10-12-15(3)17(16(18)19-5-2)20-13-11-14-21-17/h15H,4-14H2,1-3H3
InChIKeyYMWXUCWHFPBNSF-UHFFFAOYSA-N
MW332.58 g/mol
LogP5.50
Rot. Bonds10

About ethyl 2-decan-2-yl-1,3-dithiane-2-carboxylate

ethyl 2-decan-2-yl-1,3-dithiane-2-carboxylate (PubChem CID 11078117) has the molecular formula C17H32O2S2 and a molecular weight of 332.58 g/mol. Its IUPAC name is ethyl 2-decan-2-yl-1,3-dithiane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-decan-2-yl-1,3-dithiane-2-carboxylate
PubChem CID11078117
Molecular FormulaC17H32O2S2
Molecular Weight332.58 g/mol
Exact Mass332.18
IUPAC Nameethyl 2-decan-2-yl-1,3-dithiane-2-carboxylate
SMILESCCCCCCCCC(C)C1(C(=O)OCC)SCCCS1
InChIInChI=1S/C17H32O2S2/c1-4-6-7-8-9-10-12-15(3)17(16(18)19-5-2)20-13-11-14-21-17/h15H,4-14H2,1-3H3
InChIKeyYMWXUCWHFPBNSF-UHFFFAOYSA-N
XLogP5.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.58
LogP ≤ 55.50
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 2-decan-2-yl-1,3-dithiane-2-carboxylate?
The IUPAC name of ethyl 2-decan-2-yl-1,3-dithiane-2-carboxylate (CID 11078117) is ethyl 2-decan-2-yl-1,3-dithiane-2-carboxylate.
What is the SMILES notation for ethyl 2-decan-2-yl-1,3-dithiane-2-carboxylate?
The canonical SMILES for ethyl 2-decan-2-yl-1,3-dithiane-2-carboxylate is CCCCCCCCC(C)C1(C(=O)OCC)SCCCS1.
What is the InChIKey of ethyl 2-decan-2-yl-1,3-dithiane-2-carboxylate?
The InChIKey is YMWXUCWHFPBNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2S2/c1-4-6-7-8-9-10-12-15(3)17(16(18)19-5-2)20-13-11-14-21-17/h15H,4-14H2,1-3H3.
What are the key properties of ethyl 2-decan-2-yl-1,3-dithiane-2-carboxylate?
ethyl 2-decan-2-yl-1,3-dithiane-2-carboxylate has a molecular weight of 332.58 g/mol, XLogP of 5.50, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-decan-2-yl-1,3-dithiane-2-carboxylate is sourced from PubChem (CID 11078117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).