ethyl 2-decyl-1,3-dithiane-2-carboxylate

C17H32O2S2 — CID 11221264

IUPACethyl 2-decyl-1,3-dithiane-2-carboxylate
SMILESCCCCCCCCCCC1(C(=O)OCC)SCCCS1
InChIInChI=1S/C17H32O2S2/c1-3-5-6-7-8-9-10-11-13-17(16(18)19-4-2)20-14-12-15-21-17/h3-15H2,1-2H3
InChIKeyDBHSNGLEPAQYCY-UHFFFAOYSA-N
MW332.58 g/mol
LogP5.65
Rot. Bonds11

About ethyl 2-decyl-1,3-dithiane-2-carboxylate

ethyl 2-decyl-1,3-dithiane-2-carboxylate (PubChem CID 11221264) has the molecular formula C17H32O2S2 and a molecular weight of 332.58 g/mol. Its IUPAC name is ethyl 2-decyl-1,3-dithiane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-decyl-1,3-dithiane-2-carboxylate
PubChem CID11221264
Molecular FormulaC17H32O2S2
Molecular Weight332.58 g/mol
Exact Mass332.18
IUPAC Nameethyl 2-decyl-1,3-dithiane-2-carboxylate
SMILESCCCCCCCCCCC1(C(=O)OCC)SCCCS1
InChIInChI=1S/C17H32O2S2/c1-3-5-6-7-8-9-10-11-13-17(16(18)19-4-2)20-14-12-15-21-17/h3-15H2,1-2H3
InChIKeyDBHSNGLEPAQYCY-UHFFFAOYSA-N
XLogP5.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.58
LogP ≤ 55.65
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-decyl-1,3-dithiane-2-carboxylate?
The IUPAC name of ethyl 2-decyl-1,3-dithiane-2-carboxylate (CID 11221264) is ethyl 2-decyl-1,3-dithiane-2-carboxylate.
What is the SMILES notation for ethyl 2-decyl-1,3-dithiane-2-carboxylate?
The canonical SMILES for ethyl 2-decyl-1,3-dithiane-2-carboxylate is CCCCCCCCCCC1(C(=O)OCC)SCCCS1.
What is the InChIKey of ethyl 2-decyl-1,3-dithiane-2-carboxylate?
The InChIKey is DBHSNGLEPAQYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2S2/c1-3-5-6-7-8-9-10-11-13-17(16(18)19-4-2)20-14-12-15-21-17/h3-15H2,1-2H3.
What are the key properties of ethyl 2-decyl-1,3-dithiane-2-carboxylate?
ethyl 2-decyl-1,3-dithiane-2-carboxylate has a molecular weight of 332.58 g/mol, XLogP of 5.65, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-decyl-1,3-dithiane-2-carboxylate is sourced from PubChem (CID 11221264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).