2-[1-(4-chlorophenyl)sulfanylcyclohexyl]-3-ethoxy-1,4-difluorobenzene

C20H21ClF2OS — CID 143514203

IUPAC2-[1-(4-chlorophenyl)sulfanylcyclohexyl]-3-ethoxy-1,4-difluorobenzene
SMILESCCOc1c(F)ccc(F)c1C1(Sc2ccc(Cl)cc2)CCCCC1
InChIInChI=1S/C20H21ClF2OS/c1-2-24-19-17(23)11-10-16(22)18(19)20(12-4-3-5-13-20)25-15-8-6-14(21)7-9-15/h6-11H,2-5,12-13H2,1H3
InChIKeyZXLTUCDMYIPSAF-UHFFFAOYSA-N
MW382.90 g/mol
LogP6.97
Rot. Bonds5

About 2-[1-(4-chlorophenyl)sulfanylcyclohexyl]-3-ethoxy-1,4-difluorobenzene

2-[1-(4-chlorophenyl)sulfanylcyclohexyl]-3-ethoxy-1,4-difluorobenzene (PubChem CID 143514203) has the molecular formula C20H21ClF2OS and a molecular weight of 382.90 g/mol. Its IUPAC name is 2-[1-(4-chlorophenyl)sulfanylcyclohexyl]-3-ethoxy-1,4-difluorobenzene.

Molecular Properties

Compound Name2-[1-(4-chlorophenyl)sulfanylcyclohexyl]-3-ethoxy-1,4-difluorobenzene
PubChem CID143514203
Molecular FormulaC20H21ClF2OS
Molecular Weight382.90 g/mol
Exact Mass382.10
IUPAC Name2-[1-(4-chlorophenyl)sulfanylcyclohexyl]-3-ethoxy-1,4-difluorobenzene
SMILESCCOc1c(F)ccc(F)c1C1(Sc2ccc(Cl)cc2)CCCCC1
InChIInChI=1S/C20H21ClF2OS/c1-2-24-19-17(23)11-10-16(22)18(19)20(12-4-3-5-13-20)25-15-8-6-14(21)7-9-15/h6-11H,2-5,12-13H2,1H3
InChIKeyZXLTUCDMYIPSAF-UHFFFAOYSA-N
XLogP6.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.90
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-Chlorophenyl)sulfonyl-5,8-difluoro-4-methyl-2,3-dihydrochromene
CID 24875617
4-(4-Chlorophenyl)sulfonyl-4-ethyl-5,8-difluoro-2,3-dihydrochromene
CID 24875895
(6aR,10aS)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6,6a,7,8,9,10-hexahydrobenzo[c]chromene
CID 24876170
(3S,4R)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-methyl-3,4-dihydro-2H-chromene
CID 46884829
(2R,4S)-4-(4-chlorophenyl)sulfonyl-2,4-diethyl-5,8-difluoro-2,3-dihydrochromene
CID 46884826
[4-(4-Chlorophenyl)sulfonyl-4-ethyl-5,8-difluoro-2,3-dihydrochromen-2-yl]methanol
CID 46884827
(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3-(methoxymethyl)-4-methyl-2,3-dihydrochromene
CID 46884830
(3S,4S)-4-(4-chlorophenyl)sulfonyl-5,8-difluoro-3,4-dimethyl-2,3-dihydrochromene
CID 46884863
(3S,4S)-4-(4-chlorophenyl)sulfonyl-3-ethyl-5,8-difluoro-4-methyl-2,3-dihydrochromene
CID 46884864
(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-6a-(2-ethylsulfonylethoxy)-1,4-difluoro-7,8,9,10-tetrahydro-6H-benzo[c]chromene
CID 54582690
(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-6a-(2-ethylsulfanylethoxy)-1,4-difluoro-7,8,9,10-tetrahydro-6H-benzo[c]chromene
CID 54583658
(6aS,10aR)-10a-(4-chlorophenyl)sulfonyl-1,4-difluoro-6a-(2-propan-2-ylsulfonylethoxy)-7,8,9,10-tetrahydro-6H-benzo[c]chromene
CID 54583661

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-chlorophenyl)sulfanylcyclohexyl]-3-ethoxy-1,4-difluorobenzene?
The IUPAC name of 2-[1-(4-chlorophenyl)sulfanylcyclohexyl]-3-ethoxy-1,4-difluorobenzene (CID 143514203) is 2-[1-(4-chlorophenyl)sulfanylcyclohexyl]-3-ethoxy-1,4-difluorobenzene.
What is the SMILES notation for 2-[1-(4-chlorophenyl)sulfanylcyclohexyl]-3-ethoxy-1,4-difluorobenzene?
The canonical SMILES for 2-[1-(4-chlorophenyl)sulfanylcyclohexyl]-3-ethoxy-1,4-difluorobenzene is CCOc1c(F)ccc(F)c1C1(Sc2ccc(Cl)cc2)CCCCC1.
What is the InChIKey of 2-[1-(4-chlorophenyl)sulfanylcyclohexyl]-3-ethoxy-1,4-difluorobenzene?
The InChIKey is ZXLTUCDMYIPSAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF2OS/c1-2-24-19-17(23)11-10-16(22)18(19)20(12-4-3-5-13-20)25-15-8-6-14(21)7-9-15/h6-11H,2-5,12-13H2,1H3.
What are the key properties of 2-[1-(4-chlorophenyl)sulfanylcyclohexyl]-3-ethoxy-1,4-difluorobenzene?
2-[1-(4-chlorophenyl)sulfanylcyclohexyl]-3-ethoxy-1,4-difluorobenzene has a molecular weight of 382.90 g/mol, XLogP of 6.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-chlorophenyl)sulfanylcyclohexyl]-3-ethoxy-1,4-difluorobenzene is sourced from PubChem (CID 143514203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).