ethyl 3-(imidazole-1-carbothioylsulfanyl)propanoate;hydrochloride

C9H13ClN2O2S2 — CID 53303034

IUPACethyl 3-(imidazole-1-carbothioylsulfanyl)propanoate;hydrochloride
SMILESCCOC(=O)CCSC(=S)n1ccnc1.Cl
InChIInChI=1S/C9H12N2O2S2.ClH/c1-2-13-8(12)3-6-15-9(14)11-5-4-10-7-11;/h4-5,7H,2-3,6H2,1H3;1H
InChIKeyJQMKJGKWCLQUKR-UHFFFAOYSA-N
MW280.80 g/mol
LogP2.12
Rot. Bonds4

About ethyl 3-(imidazole-1-carbothioylsulfanyl)propanoate;hydrochloride

ethyl 3-(imidazole-1-carbothioylsulfanyl)propanoate;hydrochloride (PubChem CID 53303034) has the molecular formula C9H13ClN2O2S2 and a molecular weight of 280.80 g/mol. Its IUPAC name is ethyl 3-(imidazole-1-carbothioylsulfanyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-(imidazole-1-carbothioylsulfanyl)propanoate;hydrochloride
PubChem CID53303034
Molecular FormulaC9H13ClN2O2S2
Molecular Weight280.80 g/mol
Exact Mass280.01
IUPAC Nameethyl 3-(imidazole-1-carbothioylsulfanyl)propanoate;hydrochloride
SMILESCCOC(=O)CCSC(=S)n1ccnc1.Cl
InChIInChI=1S/C9H12N2O2S2.ClH/c1-2-13-8(12)3-6-15-9(14)11-5-4-10-7-11;/h4-5,7H,2-3,6H2,1H3;1H
InChIKeyJQMKJGKWCLQUKR-UHFFFAOYSA-N
XLogP2.12
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.80
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(1-methyl-1H-imidazol-2-yl)sulfanyl]propanoic acid
CID 16791468
2-(Imidazole-1-carbothioylsulfanyl)ethyl acetate;hydrochloride
CID 122182168
Diethyl (1-methyl-2-imidazolylthio)malonate
CID 7080021
Ethyl 3-(imidazole-1-carbothioylsulfanyl)propanoate
CID 11242009
2-(Imidazole-1-carbothioylsulfanyl)ethyl acetate
CID 53303033
1,3-Dimethyl-2[(oxopropyl)thio]imidazolium
CID 123415149
Ethyl 2-fluoro-2-(1-methylimidazol-2-yl)sulfanylacetate
CID 79357704
Difluoro-(1-methyl-1H-imidazol-2-ylsulfanyl)-acetic acid ethyl ester
CID 99982966
2-(1,3-Dioxolan-2-yl)ethyl imidazole-1-carbodithioate
CID 11311123
Ethyl 2-(imidazole-1-carbothioylsulfanyl)propanoate
CID 12168366
1-Methyl-2-pivalyloxymethylthioimidazole
CID 13314917
Methyl 3-[3-methyl-2-(2-oxopropylsulfanyl)imidazol-3-ium-1-yl]propanoate chloride
CID 15165860

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(imidazole-1-carbothioylsulfanyl)propanoate;hydrochloride?
The IUPAC name of ethyl 3-(imidazole-1-carbothioylsulfanyl)propanoate;hydrochloride (CID 53303034) is ethyl 3-(imidazole-1-carbothioylsulfanyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl 3-(imidazole-1-carbothioylsulfanyl)propanoate;hydrochloride?
The canonical SMILES for ethyl 3-(imidazole-1-carbothioylsulfanyl)propanoate;hydrochloride is CCOC(=O)CCSC(=S)n1ccnc1.Cl.
What is the InChIKey of ethyl 3-(imidazole-1-carbothioylsulfanyl)propanoate;hydrochloride?
The InChIKey is JQMKJGKWCLQUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2S2.ClH/c1-2-13-8(12)3-6-15-9(14)11-5-4-10-7-11;/h4-5,7H,2-3,6H2,1H3;1H.
What are the key properties of ethyl 3-(imidazole-1-carbothioylsulfanyl)propanoate;hydrochloride?
ethyl 3-(imidazole-1-carbothioylsulfanyl)propanoate;hydrochloride has a molecular weight of 280.80 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(imidazole-1-carbothioylsulfanyl)propanoate;hydrochloride is sourced from PubChem (CID 53303034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).