2-hydroxyethyl 4-ethoxycarbothioylsulfanyl-4-methylpentanoate

C11H20O4S2 — CID 21137944

IUPAC2-hydroxyethyl 4-ethoxycarbothioylsulfanyl-4-methylpentanoate
SMILESCCOC(=S)SC(C)(C)CCC(=O)OCCO
InChIInChI=1S/C11H20O4S2/c1-4-14-10(16)17-11(2,3)6-5-9(13)15-8-7-12/h12H,4-8H2,1-3H3
InChIKeySVGUKCZEOSSITR-UHFFFAOYSA-N
MW280.41 g/mol
LogP2.14
Rot. Bonds7

About 2-hydroxyethyl 4-ethoxycarbothioylsulfanyl-4-methylpentanoate

2-hydroxyethyl 4-ethoxycarbothioylsulfanyl-4-methylpentanoate (PubChem CID 21137944) has the molecular formula C11H20O4S2 and a molecular weight of 280.41 g/mol. Its IUPAC name is 2-hydroxyethyl 4-ethoxycarbothioylsulfanyl-4-methylpentanoate.

Molecular Properties

Compound Name2-hydroxyethyl 4-ethoxycarbothioylsulfanyl-4-methylpentanoate
PubChem CID21137944
Molecular FormulaC11H20O4S2
Molecular Weight280.41 g/mol
Exact Mass280.08
IUPAC Name2-hydroxyethyl 4-ethoxycarbothioylsulfanyl-4-methylpentanoate
SMILESCCOC(=S)SC(C)(C)CCC(=O)OCCO
InChIInChI=1S/C11H20O4S2/c1-4-14-10(16)17-11(2,3)6-5-9(13)15-8-7-12/h12H,4-8H2,1-3H3
InChIKeySVGUKCZEOSSITR-UHFFFAOYSA-N
XLogP2.14
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-O-(2-hydroxyethyl) 1-O-propyl butanedioate
CID 87981334
ethyl 4,4-dihydroxypentanoate
CID 123268886
ethyl 3-(2-hydroxyethoxy)propanoate
CID 22394031
ethyl 3-hydroxypropanoate;propyl 3-hydroxypropanoate
CID 161440324
ethyl 3-hydroxypropanoate
CID 160663371
5-O-tert-butyl 1-O-(2-hydroxyethyl) pentanedioate
CID 151067581
ethyl 4-(ethylamino)-4-methylpentanoate
CID 89155983
ethoxyethane;2-hydroxyethyl propanoate
CID 87293402
ethyl 4,4-diethoxypentanoate
CID 523027
1-O-butyl 6-O-(2-hydroxyethyl) hexanedioate
CID 87069047
bis(2-hydroxyethyl) heptanedioate
CID 58519890
bis(2-hydroxyethyl) decanedioate
CID 14094566

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyethyl 4-ethoxycarbothioylsulfanyl-4-methylpentanoate?
The IUPAC name of 2-hydroxyethyl 4-ethoxycarbothioylsulfanyl-4-methylpentanoate (CID 21137944) is 2-hydroxyethyl 4-ethoxycarbothioylsulfanyl-4-methylpentanoate.
What is the SMILES notation for 2-hydroxyethyl 4-ethoxycarbothioylsulfanyl-4-methylpentanoate?
The canonical SMILES for 2-hydroxyethyl 4-ethoxycarbothioylsulfanyl-4-methylpentanoate is CCOC(=S)SC(C)(C)CCC(=O)OCCO.
What is the InChIKey of 2-hydroxyethyl 4-ethoxycarbothioylsulfanyl-4-methylpentanoate?
The InChIKey is SVGUKCZEOSSITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S2/c1-4-14-10(16)17-11(2,3)6-5-9(13)15-8-7-12/h12H,4-8H2,1-3H3.
What are the key properties of 2-hydroxyethyl 4-ethoxycarbothioylsulfanyl-4-methylpentanoate?
2-hydroxyethyl 4-ethoxycarbothioylsulfanyl-4-methylpentanoate has a molecular weight of 280.41 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxyethyl 4-ethoxycarbothioylsulfanyl-4-methylpentanoate is sourced from PubChem (CID 21137944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).