methyl 10-ethoxycarbothioylsulfanyl-11-(2-oxothiolan-3-yl)undecanoate

C19H32O4S3 — CID 135033070

IUPACmethyl 10-ethoxycarbothioylsulfanyl-11-(2-oxothiolan-3-yl)undecanoate
SMILESCCOC(=S)SC(CCCCCCCCC(=O)OC)CC1CCSC1=O
InChIInChI=1S/C19H32O4S3/c1-3-23-19(24)26-16(14-15-12-13-25-18(15)21)10-8-6-4-5-7-9-11-17(20)22-2/h15-16H,3-14H2,1-2H3
InChIKeySECRGYRZIYLEGC-UHFFFAOYSA-N
MW420.66 g/mol
LogP5.37
Rot. Bonds13

About methyl 10-ethoxycarbothioylsulfanyl-11-(2-oxothiolan-3-yl)undecanoate

methyl 10-ethoxycarbothioylsulfanyl-11-(2-oxothiolan-3-yl)undecanoate (PubChem CID 135033070) has the molecular formula C19H32O4S3 and a molecular weight of 420.66 g/mol. Its IUPAC name is methyl 10-ethoxycarbothioylsulfanyl-11-(2-oxothiolan-3-yl)undecanoate.

Molecular Properties

Compound Namemethyl 10-ethoxycarbothioylsulfanyl-11-(2-oxothiolan-3-yl)undecanoate
PubChem CID135033070
Molecular FormulaC19H32O4S3
Molecular Weight420.66 g/mol
Exact Mass420.15
IUPAC Namemethyl 10-ethoxycarbothioylsulfanyl-11-(2-oxothiolan-3-yl)undecanoate
SMILESCCOC(=S)SC(CCCCCCCCC(=O)OC)CC1CCSC1=O
InChIInChI=1S/C19H32O4S3/c1-3-23-19(24)26-16(14-15-12-13-25-18(15)21)10-8-6-4-5-7-9-11-17(20)22-2/h15-16H,3-14H2,1-2H3
InChIKeySECRGYRZIYLEGC-UHFFFAOYSA-N
XLogP5.37
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.66
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 10-ethoxycarbothioylsulfanyl-11-(2-oxothiolan-3-yl)undecanoate?
The IUPAC name of methyl 10-ethoxycarbothioylsulfanyl-11-(2-oxothiolan-3-yl)undecanoate (CID 135033070) is methyl 10-ethoxycarbothioylsulfanyl-11-(2-oxothiolan-3-yl)undecanoate.
What is the SMILES notation for methyl 10-ethoxycarbothioylsulfanyl-11-(2-oxothiolan-3-yl)undecanoate?
The canonical SMILES for methyl 10-ethoxycarbothioylsulfanyl-11-(2-oxothiolan-3-yl)undecanoate is CCOC(=S)SC(CCCCCCCCC(=O)OC)CC1CCSC1=O.
What is the InChIKey of methyl 10-ethoxycarbothioylsulfanyl-11-(2-oxothiolan-3-yl)undecanoate?
The InChIKey is SECRGYRZIYLEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32O4S3/c1-3-23-19(24)26-16(14-15-12-13-25-18(15)21)10-8-6-4-5-7-9-11-17(20)22-2/h15-16H,3-14H2,1-2H3.
What are the key properties of methyl 10-ethoxycarbothioylsulfanyl-11-(2-oxothiolan-3-yl)undecanoate?
methyl 10-ethoxycarbothioylsulfanyl-11-(2-oxothiolan-3-yl)undecanoate has a molecular weight of 420.66 g/mol, XLogP of 5.37, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-ethoxycarbothioylsulfanyl-11-(2-oxothiolan-3-yl)undecanoate is sourced from PubChem (CID 135033070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).