1-[3-[(3-chloro-2-pyridinyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone

C16H16ClNO2S — CID 60731108

IUPAC1-[3-[(3-chloro-2-pyridinyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CSc1ncccc1Cl
InChIInChI=1S/C16H16ClNO2S/c1-3-20-15-7-6-12(11(2)19)9-13(15)10-21-16-14(17)5-4-8-18-16/h4-9H,3,10H2,1-2H3
InChIKeyPROSZLFHHZYTRM-UHFFFAOYSA-N
MW321.83 g/mol
LogP4.63
Rot. Bonds6

About 1-[3-[(3-chloro-2-pyridinyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone

1-[3-[(3-chloro-2-pyridinyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone (PubChem CID 60731108) has the molecular formula C16H16ClNO2S and a molecular weight of 321.83 g/mol. Its IUPAC name is 1-[3-[(3-chloro-2-pyridinyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(3-chloro-2-pyridinyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
PubChem CID60731108
Molecular FormulaC16H16ClNO2S
Molecular Weight321.83 g/mol
Exact Mass321.06
IUPAC Name1-[3-[(3-chloro-2-pyridinyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
SMILESCCOc1ccc(C(C)=O)cc1CSc1ncccc1Cl
InChIInChI=1S/C16H16ClNO2S/c1-3-20-15-7-6-12(11(2)19)9-13(15)10-21-16-14(17)5-4-8-18-16/h4-9H,3,10H2,1-2H3
InChIKeyPROSZLFHHZYTRM-UHFFFAOYSA-N
XLogP4.63
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.83
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(2-chlorophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 60624649
1-[3-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 7690393
1-[4-ethoxy-3-[(2-methylquinazolin-4-yl)sulfanylmethyl]phenyl]ethanone
CID 7144829
1-[3-[[5-[(2-chlorophenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 33161718
1-[4-ethoxy-3-[(1-methylimidazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 60624668
1-[3-[(3-aminophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 79126861
2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]acetic acid
CID 43237581
1-[3-[(3-amino-4-pyridinyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 43299686
2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-N-methylacetamide
CID 31545573
1-[4-ethoxy-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 60626918
1-[3-[[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 8858539
2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-4-methyl-1H-pyrimidin-6-one
CID 135414603

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3-chloro-2-pyridinyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone?
The IUPAC name of 1-[3-[(3-chloro-2-pyridinyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone (CID 60731108) is 1-[3-[(3-chloro-2-pyridinyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone.
What is the SMILES notation for 1-[3-[(3-chloro-2-pyridinyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone?
The canonical SMILES for 1-[3-[(3-chloro-2-pyridinyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone is CCOc1ccc(C(C)=O)cc1CSc1ncccc1Cl.
What is the InChIKey of 1-[3-[(3-chloro-2-pyridinyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone?
The InChIKey is PROSZLFHHZYTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO2S/c1-3-20-15-7-6-12(11(2)19)9-13(15)10-21-16-14(17)5-4-8-18-16/h4-9H,3,10H2,1-2H3.
What are the key properties of 1-[3-[(3-chloro-2-pyridinyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone?
1-[3-[(3-chloro-2-pyridinyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone has a molecular weight of 321.83 g/mol, XLogP of 4.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3-chloro-2-pyridinyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone is sourced from PubChem (CID 60731108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).