methyl 2-[(4-chloro-2-pyridinyl)methylsulfanyl]acetate

C9H10ClNO2S — CID 79245815

IUPACmethyl 2-[(4-chloro-2-pyridinyl)methylsulfanyl]acetate
SMILESCOC(=O)CSCc1cc(Cl)ccn1
InChIInChI=1S/C9H10ClNO2S/c1-13-9(12)6-14-5-8-4-7(10)2-3-11-8/h2-4H,5-6H2,1H3
InChIKeyMNSHQLXRGYAMOS-UHFFFAOYSA-N
MW231.70 g/mol
LogP2.14
Rot. Bonds4

About methyl 2-[(4-chloro-2-pyridinyl)methylsulfanyl]acetate

methyl 2-[(4-chloro-2-pyridinyl)methylsulfanyl]acetate (PubChem CID 79245815) has the molecular formula C9H10ClNO2S and a molecular weight of 231.70 g/mol. Its IUPAC name is methyl 2-[(4-chloro-2-pyridinyl)methylsulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[(4-chloro-2-pyridinyl)methylsulfanyl]acetate
PubChem CID79245815
Molecular FormulaC9H10ClNO2S
Molecular Weight231.70 g/mol
Exact Mass231.01
IUPAC Namemethyl 2-[(4-chloro-2-pyridinyl)methylsulfanyl]acetate
SMILESCOC(=O)CSCc1cc(Cl)ccn1
InChIInChI=1S/C9H10ClNO2S/c1-13-9(12)6-14-5-8-4-7(10)2-3-11-8/h2-4H,5-6H2,1H3
InChIKeyMNSHQLXRGYAMOS-UHFFFAOYSA-N
XLogP2.14
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.70
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-amino-3-[(4-chloro-2-pyridinyl)methylsulfanyl]propanoate
CID 79255709
methyl 2-amino-4-[(4-chloro-2-pyridinyl)methylsulfanyl]butanoate
CID 79255349
methyl 2-[(2-chloro-3-pyridinyl)methylsulfanyl]acetate
CID 62464482
2-[(4-chloro-2-pyridinyl)methylsulfanyl]propanoic acid
CID 79255226
methyl 5-[(4-chloro-2-pyridinyl)amino]pentanoate
CID 162756339
1-(4-chloro-2-pyridinyl)propan-2-one
CID 68541993
2-(tert-butylsulfanylmethyl)-4-chloropyridine
CID 79244586
3-[(4-chloro-2-pyridinyl)methylsulfanyl]-2-methylpropan-1-amine
CID 79254897
ethyl 4-(4-chloro-2-pyridinyl)-3-sulfanylidenebutanoate
CID 159536334
1-(4-chloro-2-pyridinyl)-3,3-dimethylbutan-2-one
CID 144559566
1-[(4-chloro-2-pyridinyl)methyl]-3-ethylurea
CID 97257516
methyl 2-[1-[(4-amino-2-pyridinyl)methylsulfanylmethyl]cyclopropyl]acetate
CID 107778138

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-chloro-2-pyridinyl)methylsulfanyl]acetate?
The IUPAC name of methyl 2-[(4-chloro-2-pyridinyl)methylsulfanyl]acetate (CID 79245815) is methyl 2-[(4-chloro-2-pyridinyl)methylsulfanyl]acetate.
What is the SMILES notation for methyl 2-[(4-chloro-2-pyridinyl)methylsulfanyl]acetate?
The canonical SMILES for methyl 2-[(4-chloro-2-pyridinyl)methylsulfanyl]acetate is COC(=O)CSCc1cc(Cl)ccn1.
What is the InChIKey of methyl 2-[(4-chloro-2-pyridinyl)methylsulfanyl]acetate?
The InChIKey is MNSHQLXRGYAMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClNO2S/c1-13-9(12)6-14-5-8-4-7(10)2-3-11-8/h2-4H,5-6H2,1H3.
What are the key properties of methyl 2-[(4-chloro-2-pyridinyl)methylsulfanyl]acetate?
methyl 2-[(4-chloro-2-pyridinyl)methylsulfanyl]acetate has a molecular weight of 231.70 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-chloro-2-pyridinyl)methylsulfanyl]acetate is sourced from PubChem (CID 79245815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).