ethyl 2-(1,3-dithian-2-yl)undecanoate

C17H32O2S2 — CID 172746761

IUPACethyl 2-(1,3-dithian-2-yl)undecanoate
SMILESCCCCCCCCCC(C(=O)OCC)C1SCCCS1
InChIInChI=1S/C17H32O2S2/c1-3-5-6-7-8-9-10-12-15(16(18)19-4-2)17-20-13-11-14-21-17/h15,17H,3-14H2,1-2H3
InChIKeyJVEBSCOQWORKIE-UHFFFAOYSA-N
MW332.58 g/mol
LogP5.50
Rot. Bonds11

About ethyl 2-(1,3-dithian-2-yl)undecanoate

ethyl 2-(1,3-dithian-2-yl)undecanoate (PubChem CID 172746761) has the molecular formula C17H32O2S2 and a molecular weight of 332.58 g/mol. Its IUPAC name is ethyl 2-(1,3-dithian-2-yl)undecanoate.

Molecular Properties

Compound Nameethyl 2-(1,3-dithian-2-yl)undecanoate
PubChem CID172746761
Molecular FormulaC17H32O2S2
Molecular Weight332.58 g/mol
Exact Mass332.18
IUPAC Nameethyl 2-(1,3-dithian-2-yl)undecanoate
SMILESCCCCCCCCCC(C(=O)OCC)C1SCCCS1
InChIInChI=1S/C17H32O2S2/c1-3-5-6-7-8-9-10-12-15(16(18)19-4-2)17-20-13-11-14-21-17/h15,17H,3-14H2,1-2H3
InChIKeyJVEBSCOQWORKIE-UHFFFAOYSA-N
XLogP5.50
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 ≤ 55.50
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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Related Compounds

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CID 380708
Methyl 11-methyl-12,13-bis(methylthio)octadecanoate
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Ethyl 2-decyl-1,3-dithiane-2-carboxylate
CID 11221264
1,4-Dithiaspiro[4.5]decane-6-acetic acid, ethyl ester
CID 11253992
Tetrahydro-3-(2-(2-methyl-1,3-dithiolan-2-yl)ethyl)-2H-pyran-2-one
CID 11311178
Ethyl 2-(6,10-dithiaspiro[4.5]decan-4-yl)acetate
CID 14908354
Methyl 9-methyl-10,11-bis(methylthio)hexadecanoate
CID 129725724
Methyl 10-ethoxycarbothioylsulfanyl-11-(2-oxothiolan-3-yl)undecanoate
CID 135033070
2-Heptanthiol O O Ethyl-4-methylpentanoat
CID 162370838
ethyl (7S)-8,8,8-trifluoro-7-[(2S)-1-oxo-1,3-dithian-2-yl]octanoate
CID 102263067
Ethyl 2-methyl-2-(4,4,4-trifluorobutylsulfanyl)dodecanoate
CID 150327465
Cyclopropanecarboxylic acid,-2-pentyl, ethyl(-2-butylthio) ester
CID 575688

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-dithian-2-yl)undecanoate?
The IUPAC name of ethyl 2-(1,3-dithian-2-yl)undecanoate (CID 172746761) is ethyl 2-(1,3-dithian-2-yl)undecanoate.
What is the SMILES notation for ethyl 2-(1,3-dithian-2-yl)undecanoate?
The canonical SMILES for ethyl 2-(1,3-dithian-2-yl)undecanoate is CCCCCCCCCC(C(=O)OCC)C1SCCCS1.
What is the InChIKey of ethyl 2-(1,3-dithian-2-yl)undecanoate?
The InChIKey is JVEBSCOQWORKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O2S2/c1-3-5-6-7-8-9-10-12-15(16(18)19-4-2)17-20-13-11-14-21-17/h15,17H,3-14H2,1-2H3.
What are the key properties of ethyl 2-(1,3-dithian-2-yl)undecanoate?
ethyl 2-(1,3-dithian-2-yl)undecanoate has a molecular weight of 332.58 g/mol, XLogP of 5.50, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-dithian-2-yl)undecanoate is sourced from PubChem (CID 172746761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).