1-chloro-2-[(4-ethoxyphenyl)methyl]-4-methylsulfanylbenzene

C16H17ClOS — CID 154715923

IUPAC1-chloro-2-[(4-ethoxyphenyl)methyl]-4-methylsulfanylbenzene
SMILESCCOc1ccc(Cc2cc(SC)ccc2Cl)cc1
InChIInChI=1S/C16H17ClOS/c1-3-18-14-6-4-12(5-7-14)10-13-11-15(19-2)8-9-16(13)17/h4-9,11H,3,10H2,1-2H3
InChIKeyVNEJBXLKUCERQA-UHFFFAOYSA-N
MW292.83 g/mol
LogP5.05
Rot. Bonds5

About 1-chloro-2-[(4-ethoxyphenyl)methyl]-4-methylsulfanylbenzene

1-chloro-2-[(4-ethoxyphenyl)methyl]-4-methylsulfanylbenzene (PubChem CID 154715923) has the molecular formula C16H17ClOS and a molecular weight of 292.83 g/mol. Its IUPAC name is 1-chloro-2-[(4-ethoxyphenyl)methyl]-4-methylsulfanylbenzene.

Molecular Properties

Compound Name1-chloro-2-[(4-ethoxyphenyl)methyl]-4-methylsulfanylbenzene
PubChem CID154715923
Molecular FormulaC16H17ClOS
Molecular Weight292.83 g/mol
Exact Mass292.07
IUPAC Name1-chloro-2-[(4-ethoxyphenyl)methyl]-4-methylsulfanylbenzene
SMILESCCOc1ccc(Cc2cc(SC)ccc2Cl)cc1
InChIInChI=1S/C16H17ClOS/c1-3-18-14-6-4-12(5-7-14)10-13-11-15(19-2)8-9-16(13)17/h4-9,11H,3,10H2,1-2H3
InChIKeyVNEJBXLKUCERQA-UHFFFAOYSA-N
XLogP5.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.83
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Benzene, 1-(methylthio)-4-(2,2,2-trichloro-1-(4-ethoxyphenyl)ethyl)-
CID 214770
1-(4-Benzylphenoxy)-3-(4-chlorophenyl)sulfanylpropan-2-ol
CID 70682178
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172443928
(2S,3R,4S,5S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 172461755
S-(4-Chlorophenyl) 3-(4-ethoxyphenyl)-2-propenethioate
CID 678955
(R)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-1-en-3-yl)(4-chlorophenyl)sulfane
CID 162623263
(Z)-(5-(4-(benzyloxy)phenyl)-1,1-difluoropent-2-en-2-yl)(4-chlorophenyl)sulfane
CID 162623314
1-Chloro-4-[1-(4-methoxyphenyl)-4-phenylbutan-2-yl]sulfanylbenzene
CID 11731727
1-Chloro-4-[(4-methylphenoxy)methylsulfanyl]benzene
CID 12439511
1-Chloro-4-[[4-(methylthio)phenoxy]methyl]benzene
CID 19797095
2-(4-Chloro-3-(4-ethoxybenzyl)phenyl)-1,3-dithiane
CID 46862803
2-Chloro-4-ethyl-1-[2-[[4-(trifluoromethyl)phenoxy]methyl]prop-2-enylsulfanyl]benzene
CID 57882850

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-[(4-ethoxyphenyl)methyl]-4-methylsulfanylbenzene?
The IUPAC name of 1-chloro-2-[(4-ethoxyphenyl)methyl]-4-methylsulfanylbenzene (CID 154715923) is 1-chloro-2-[(4-ethoxyphenyl)methyl]-4-methylsulfanylbenzene.
What is the SMILES notation for 1-chloro-2-[(4-ethoxyphenyl)methyl]-4-methylsulfanylbenzene?
The canonical SMILES for 1-chloro-2-[(4-ethoxyphenyl)methyl]-4-methylsulfanylbenzene is CCOc1ccc(Cc2cc(SC)ccc2Cl)cc1.
What is the InChIKey of 1-chloro-2-[(4-ethoxyphenyl)methyl]-4-methylsulfanylbenzene?
The InChIKey is VNEJBXLKUCERQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClOS/c1-3-18-14-6-4-12(5-7-14)10-13-11-15(19-2)8-9-16(13)17/h4-9,11H,3,10H2,1-2H3.
What are the key properties of 1-chloro-2-[(4-ethoxyphenyl)methyl]-4-methylsulfanylbenzene?
1-chloro-2-[(4-ethoxyphenyl)methyl]-4-methylsulfanylbenzene has a molecular weight of 292.83 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-[(4-ethoxyphenyl)methyl]-4-methylsulfanylbenzene is sourced from PubChem (CID 154715923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).