methyl 2-ethoxycarbothioylsulfanyl-8-oxotetradecanoate

C18H32O4S2 — CID 10407210

IUPACmethyl 2-ethoxycarbothioylsulfanyl-8-oxotetradecanoate
SMILESCCCCCCC(=O)CCCCCC(SC(=S)OCC)C(=O)OC
InChIInChI=1S/C18H32O4S2/c1-4-6-7-9-12-15(19)13-10-8-11-14-16(17(20)21-3)24-18(23)22-5-2/h16H,4-14H2,1-3H3
InChIKeyUTHHUARXOQZRHQ-UHFFFAOYSA-N
MW376.58 g/mol
LogP5.07
Rot. Bonds14

About methyl 2-ethoxycarbothioylsulfanyl-8-oxotetradecanoate

methyl 2-ethoxycarbothioylsulfanyl-8-oxotetradecanoate (PubChem CID 10407210) has the molecular formula C18H32O4S2 and a molecular weight of 376.58 g/mol. Its IUPAC name is methyl 2-ethoxycarbothioylsulfanyl-8-oxotetradecanoate.

Molecular Properties

Compound Namemethyl 2-ethoxycarbothioylsulfanyl-8-oxotetradecanoate
PubChem CID10407210
Molecular FormulaC18H32O4S2
Molecular Weight376.58 g/mol
Exact Mass376.17
IUPAC Namemethyl 2-ethoxycarbothioylsulfanyl-8-oxotetradecanoate
SMILESCCCCCCC(=O)CCCCCC(SC(=S)OCC)C(=O)OC
InChIInChI=1S/C18H32O4S2/c1-4-6-7-9-12-15(19)13-10-8-11-14-16(17(20)21-3)24-18(23)22-5-2/h16H,4-14H2,1-3H3
InChIKeyUTHHUARXOQZRHQ-UHFFFAOYSA-N
XLogP5.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.58
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethoxycarbothioylsulfanyl-8-oxotetradecanoate?
The IUPAC name of methyl 2-ethoxycarbothioylsulfanyl-8-oxotetradecanoate (CID 10407210) is methyl 2-ethoxycarbothioylsulfanyl-8-oxotetradecanoate.
What is the SMILES notation for methyl 2-ethoxycarbothioylsulfanyl-8-oxotetradecanoate?
The canonical SMILES for methyl 2-ethoxycarbothioylsulfanyl-8-oxotetradecanoate is CCCCCCC(=O)CCCCCC(SC(=S)OCC)C(=O)OC.
What is the InChIKey of methyl 2-ethoxycarbothioylsulfanyl-8-oxotetradecanoate?
The InChIKey is UTHHUARXOQZRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32O4S2/c1-4-6-7-9-12-15(19)13-10-8-11-14-16(17(20)21-3)24-18(23)22-5-2/h16H,4-14H2,1-3H3.
What are the key properties of methyl 2-ethoxycarbothioylsulfanyl-8-oxotetradecanoate?
methyl 2-ethoxycarbothioylsulfanyl-8-oxotetradecanoate has a molecular weight of 376.58 g/mol, XLogP of 5.07, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethoxycarbothioylsulfanyl-8-oxotetradecanoate is sourced from PubChem (CID 10407210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).