ethyl 2-[(3-chloro-2-pyridinyl)sulfanyl]propanoate

C10H12ClNO2S — CID 62046154

IUPACethyl 2-[(3-chloro-2-pyridinyl)sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1ncccc1Cl
InChIInChI=1S/C10H12ClNO2S/c1-3-14-10(13)7(2)15-9-8(11)5-4-6-12-9/h4-7H,3H2,1-2H3
InChIKeyITCTZOZZRSROSA-UHFFFAOYSA-N
MW245.73 g/mol
LogP2.78
Rot. Bonds4

About ethyl 2-[(3-chloro-2-pyridinyl)sulfanyl]propanoate

ethyl 2-[(3-chloro-2-pyridinyl)sulfanyl]propanoate (PubChem CID 62046154) has the molecular formula C10H12ClNO2S and a molecular weight of 245.73 g/mol. Its IUPAC name is ethyl 2-[(3-chloro-2-pyridinyl)sulfanyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[(3-chloro-2-pyridinyl)sulfanyl]propanoate
PubChem CID62046154
Molecular FormulaC10H12ClNO2S
Molecular Weight245.73 g/mol
Exact Mass245.03
IUPAC Nameethyl 2-[(3-chloro-2-pyridinyl)sulfanyl]propanoate
SMILESCCOC(=O)C(C)Sc1ncccc1Cl
InChIInChI=1S/C10H12ClNO2S/c1-3-14-10(13)7(2)15-9-8(11)5-4-6-12-9/h4-7H,3H2,1-2H3
InChIKeyITCTZOZZRSROSA-UHFFFAOYSA-N
XLogP2.78
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.73
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chloro-2-pyridinyl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 46693684
2-amino-4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methylpentanoic acid
CID 64704573
(2R,4R)-2-[(3-chloro-2-pyridinyl)sulfanyl]-4-hydroxypentanoic acid
CID 51935160
2-[(3-chloro-2-pyridinyl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 51321935
methyl 4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoate
CID 64703569
4-[(3-chloro-2-pyridinyl)sulfanyl]-2-methyl-2-(propylamino)pentan-1-ol
CID 64821326
N-(3-acetylphenyl)-2-[(3-chloro-2-pyridinyl)sulfanyl]propanamide
CID 51319428
diethyl 2-(2-chloro-3-pyridinyl)propanedioate
CID 141446952
2-[(3-chloro-2-pyridinyl)sulfanyl]-N-methylpentan-3-amine
CID 64630677
2-[(3-chloro-2-pyridinyl)sulfanyl]-N,N-bis(2-methylpropyl)acetamide
CID 47138557
2-[(3-chloro-2-pyridinyl)sulfanyl]-N-(4-nitrophenyl)propanamide
CID 51319487
ethyl (2R)-2-(2-ethylphenyl)sulfanylpropanoate
CID 97354746

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3-chloro-2-pyridinyl)sulfanyl]propanoate?
The IUPAC name of ethyl 2-[(3-chloro-2-pyridinyl)sulfanyl]propanoate (CID 62046154) is ethyl 2-[(3-chloro-2-pyridinyl)sulfanyl]propanoate.
What is the SMILES notation for ethyl 2-[(3-chloro-2-pyridinyl)sulfanyl]propanoate?
The canonical SMILES for ethyl 2-[(3-chloro-2-pyridinyl)sulfanyl]propanoate is CCOC(=O)C(C)Sc1ncccc1Cl.
What is the InChIKey of ethyl 2-[(3-chloro-2-pyridinyl)sulfanyl]propanoate?
The InChIKey is ITCTZOZZRSROSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2S/c1-3-14-10(13)7(2)15-9-8(11)5-4-6-12-9/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 2-[(3-chloro-2-pyridinyl)sulfanyl]propanoate?
ethyl 2-[(3-chloro-2-pyridinyl)sulfanyl]propanoate has a molecular weight of 245.73 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3-chloro-2-pyridinyl)sulfanyl]propanoate is sourced from PubChem (CID 62046154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).