methyl 3-[(3-chloro-4-pyridinyl)methylsulfanyl]butanoate

C11H14ClNO2S — CID 66114393

IUPACmethyl 3-[(3-chloro-4-pyridinyl)methylsulfanyl]butanoate
SMILESCOC(=O)CC(C)SCc1ccncc1Cl
InChIInChI=1S/C11H14ClNO2S/c1-8(5-11(14)15-2)16-7-9-3-4-13-6-10(9)12/h3-4,6,8H,5,7H2,1-2H3
InChIKeyMIRVPBCVCCPTER-UHFFFAOYSA-N
MW259.76 g/mol
LogP2.92
Rot. Bonds5

About methyl 3-[(3-chloro-4-pyridinyl)methylsulfanyl]butanoate

methyl 3-[(3-chloro-4-pyridinyl)methylsulfanyl]butanoate (PubChem CID 66114393) has the molecular formula C11H14ClNO2S and a molecular weight of 259.76 g/mol. Its IUPAC name is methyl 3-[(3-chloro-4-pyridinyl)methylsulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 3-[(3-chloro-4-pyridinyl)methylsulfanyl]butanoate
PubChem CID66114393
Molecular FormulaC11H14ClNO2S
Molecular Weight259.76 g/mol
Exact Mass259.04
IUPAC Namemethyl 3-[(3-chloro-4-pyridinyl)methylsulfanyl]butanoate
SMILESCOC(=O)CC(C)SCc1ccncc1Cl
InChIInChI=1S/C11H14ClNO2S/c1-8(5-11(14)15-2)16-7-9-3-4-13-6-10(9)12/h3-4,6,8H,5,7H2,1-2H3
InChIKeyMIRVPBCVCCPTER-UHFFFAOYSA-N
XLogP2.92
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.76
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(4,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate
CID 116518718
3-[(3-chloro-4-pyridinyl)methylsulfanyl]butan-1-ol
CID 66138366
methyl 3-[(2,6-dichloro-3-pyridinyl)methylsulfanyl]butanoate
CID 106993407
methyl 3-[(2-chloro-4-nitrophenyl)methylsulfanyl]butanoate
CID 66114403
methyl 3-[(4-chloro-2-fluorophenyl)methylsulfanyl]butanoate
CID 114847721
methyl 3-amino-3-(3-chloro-4-pyridinyl)propanoate
CID 165494271
1-(3-chloro-4-pyridinyl)-3-methylbutan-2-one
CID 64989470
methyl 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]butanoate
CID 110005388
3-chloro-4-(methylsulfanylmethyl)pyridine
CID 126992001
(2S)-2-[(3-chloro-4-pyridinyl)methoxy]propanoic acid
CID 104876476
3-[(3-chloro-4-pyridinyl)methylsulfanyl]-2-methylpropan-1-ol
CID 66105549
methyl (3S)-3-[(3-chloro-4-pyridinyl)methylamino]-3-methylpentanoate
CID 97025252

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-chloro-4-pyridinyl)methylsulfanyl]butanoate?
The IUPAC name of methyl 3-[(3-chloro-4-pyridinyl)methylsulfanyl]butanoate (CID 66114393) is methyl 3-[(3-chloro-4-pyridinyl)methylsulfanyl]butanoate.
What is the SMILES notation for methyl 3-[(3-chloro-4-pyridinyl)methylsulfanyl]butanoate?
The canonical SMILES for methyl 3-[(3-chloro-4-pyridinyl)methylsulfanyl]butanoate is COC(=O)CC(C)SCc1ccncc1Cl.
What is the InChIKey of methyl 3-[(3-chloro-4-pyridinyl)methylsulfanyl]butanoate?
The InChIKey is MIRVPBCVCCPTER-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO2S/c1-8(5-11(14)15-2)16-7-9-3-4-13-6-10(9)12/h3-4,6,8H,5,7H2,1-2H3.
What are the key properties of methyl 3-[(3-chloro-4-pyridinyl)methylsulfanyl]butanoate?
methyl 3-[(3-chloro-4-pyridinyl)methylsulfanyl]butanoate has a molecular weight of 259.76 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-chloro-4-pyridinyl)methylsulfanyl]butanoate is sourced from PubChem (CID 66114393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).