ethyl 2,3-bis(sulfanyl)propanoate;ethyl dodecanoate

C19H38O4S2 — CID 174518042

IUPACethyl 2,3-bis(sulfanyl)propanoate;ethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC.CCOC(=O)C(S)CS
InChIInChI=1S/C14H28O2.C5H10O2S2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2;1-2-7-5(6)4(9)3-8/h3-13H2,1-2H3;4,8-9H,2-3H2,1H3
InChIKeyYNFJHRMSLCMISK-UHFFFAOYSA-N
MW394.64 g/mol
LogP5.25
Rot. Bonds14

About ethyl 2,3-bis(sulfanyl)propanoate;ethyl dodecanoate

ethyl 2,3-bis(sulfanyl)propanoate;ethyl dodecanoate (PubChem CID 174518042) has the molecular formula C19H38O4S2 and a molecular weight of 394.64 g/mol. Its IUPAC name is ethyl 2,3-bis(sulfanyl)propanoate;ethyl dodecanoate.

Molecular Properties

Compound Nameethyl 2,3-bis(sulfanyl)propanoate;ethyl dodecanoate
PubChem CID174518042
Molecular FormulaC19H38O4S2
Molecular Weight394.64 g/mol
Exact Mass394.22
IUPAC Nameethyl 2,3-bis(sulfanyl)propanoate;ethyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OCC.CCOC(=O)C(S)CS
InChIInChI=1S/C14H28O2.C5H10O2S2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2;1-2-7-5(6)4(9)3-8/h3-13H2,1-2H3;4,8-9H,2-3H2,1H3
InChIKeyYNFJHRMSLCMISK-UHFFFAOYSA-N
XLogP5.25
TPSA52.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.64
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-bis(sulfanyl)propanoate;ethyl dodecanoate?
The IUPAC name of ethyl 2,3-bis(sulfanyl)propanoate;ethyl dodecanoate (CID 174518042) is ethyl 2,3-bis(sulfanyl)propanoate;ethyl dodecanoate.
What is the SMILES notation for ethyl 2,3-bis(sulfanyl)propanoate;ethyl dodecanoate?
The canonical SMILES for ethyl 2,3-bis(sulfanyl)propanoate;ethyl dodecanoate is CCCCCCCCCCCC(=O)OCC.CCOC(=O)C(S)CS.
What is the InChIKey of ethyl 2,3-bis(sulfanyl)propanoate;ethyl dodecanoate?
The InChIKey is YNFJHRMSLCMISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28O2.C5H10O2S2/c1-3-5-6-7-8-9-10-11-12-13-14(15)16-4-2;1-2-7-5(6)4(9)3-8/h3-13H2,1-2H3;4,8-9H,2-3H2,1H3.
What are the key properties of ethyl 2,3-bis(sulfanyl)propanoate;ethyl dodecanoate?
ethyl 2,3-bis(sulfanyl)propanoate;ethyl dodecanoate has a molecular weight of 394.64 g/mol, XLogP of 5.25, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-bis(sulfanyl)propanoate;ethyl dodecanoate is sourced from PubChem (CID 174518042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).