2-hydroxyethyl 4-cyano-4-ethylsulfanylcarbothioylsulfanylbutanoate

C10H15NO3S3 — CID 102226455

IUPAC2-hydroxyethyl 4-cyano-4-ethylsulfanylcarbothioylsulfanylbutanoate
SMILESCCSC(=S)SC(C#N)CCC(=O)OCCO
InChIInChI=1S/C10H15NO3S3/c1-2-16-10(15)17-8(7-11)3-4-9(13)14-6-5-12/h8,12H,2-6H2,1H3
InChIKeyWOJURAGRIAPRNC-UHFFFAOYSA-N
MW293.44 g/mol
LogP1.97
Rot. Bonds7

About 2-hydroxyethyl 4-cyano-4-ethylsulfanylcarbothioylsulfanylbutanoate

2-hydroxyethyl 4-cyano-4-ethylsulfanylcarbothioylsulfanylbutanoate (PubChem CID 102226455) has the molecular formula C10H15NO3S3 and a molecular weight of 293.44 g/mol. Its IUPAC name is 2-hydroxyethyl 4-cyano-4-ethylsulfanylcarbothioylsulfanylbutanoate.

Molecular Properties

Compound Name2-hydroxyethyl 4-cyano-4-ethylsulfanylcarbothioylsulfanylbutanoate
PubChem CID102226455
Molecular FormulaC10H15NO3S3
Molecular Weight293.44 g/mol
Exact Mass293.02
IUPAC Name2-hydroxyethyl 4-cyano-4-ethylsulfanylcarbothioylsulfanylbutanoate
SMILESCCSC(=S)SC(C#N)CCC(=O)OCCO
InChIInChI=1S/C10H15NO3S3/c1-2-16-10(15)17-8(7-11)3-4-9(13)14-6-5-12/h8,12H,2-6H2,1H3
InChIKeyWOJURAGRIAPRNC-UHFFFAOYSA-N
XLogP1.97
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.44
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-4-ethylsulfanylcarbothioylsulfanylbutanoic acid
CID 102226454
2-ethylsulfanylcarbothioylsulfanylpropanenitrile
CID 148759918
4-O-(2-hydroxyethyl) 1-O-propyl butanedioate
CID 87981334
ethyl 3-ethylsulfanylcarbothioylsulfanylpropanoate
CID 86228258
diethyl 4-cyanoheptanedioate
CID 14911872
3-hydroxypropyl 4-methylpentanoate
CID 87401837
3-tert-butyl-6-(2-hydroxyethoxy)-6-oxohexanoic acid
CID 164741841
2-hydroxyethyl 4-ethoxycarbothioylsulfanyl-4-methylpentanoate
CID 21137944
diethyl (2R)-2-cyanopentanedioate
CID 51381364
2-trimethylsilylethyl 2-ethylsulfanylcarbothioylsulfanylpropanoate
CID 102365144
dipropyl 2-hydroxypentanedioate
CID 141161532
1-O-butyl 6-O-(2-hydroxyethyl) hexanedioate
CID 87069047

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 4-cyano-4-ethylsulfanylcarbothioylsulfanylbutanoate?
The IUPAC name of 2-hydroxyethyl 4-cyano-4-ethylsulfanylcarbothioylsulfanylbutanoate (CID 102226455) is 2-hydroxyethyl 4-cyano-4-ethylsulfanylcarbothioylsulfanylbutanoate.
What is the SMILES notation for 2-hydroxyethyl 4-cyano-4-ethylsulfanylcarbothioylsulfanylbutanoate?
The canonical SMILES for 2-hydroxyethyl 4-cyano-4-ethylsulfanylcarbothioylsulfanylbutanoate is CCSC(=S)SC(C#N)CCC(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 4-cyano-4-ethylsulfanylcarbothioylsulfanylbutanoate?
The InChIKey is WOJURAGRIAPRNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3S3/c1-2-16-10(15)17-8(7-11)3-4-9(13)14-6-5-12/h8,12H,2-6H2,1H3.
What are the key properties of 2-hydroxyethyl 4-cyano-4-ethylsulfanylcarbothioylsulfanylbutanoate?
2-hydroxyethyl 4-cyano-4-ethylsulfanylcarbothioylsulfanylbutanoate has a molecular weight of 293.44 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 4-cyano-4-ethylsulfanylcarbothioylsulfanylbutanoate is sourced from PubChem (CID 102226455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).