2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1,3-dithiane

C19H21ClOS2 — CID 46862803

IUPAC2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1,3-dithiane
SMILESCCOc1ccc(Cc2cc(C3SCCCS3)ccc2Cl)cc1
InChIInChI=1S/C19H21ClOS2/c1-2-21-17-7-4-14(5-8-17)12-16-13-15(6-9-18(16)20)19-22-10-3-11-23-19/h4-9,13,19H,2-3,10-12H2,1H3
InChIKeyUSFIZHBXHMXBFL-UHFFFAOYSA-N
MW364.96 g/mol
LogP6.20
Rot. Bonds5

About 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1,3-dithiane

2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1,3-dithiane (PubChem CID 46862803) has the molecular formula C19H21ClOS2 and a molecular weight of 364.96 g/mol. Its IUPAC name is 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1,3-dithiane.

Molecular Properties

Compound Name2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1,3-dithiane
PubChem CID46862803
Molecular FormulaC19H21ClOS2
Molecular Weight364.96 g/mol
Exact Mass364.07
IUPAC Name2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1,3-dithiane
SMILESCCOc1ccc(Cc2cc(C3SCCCS3)ccc2Cl)cc1
InChIInChI=1S/C19H21ClOS2/c1-2-21-17-7-4-14(5-8-17)12-16-13-15(6-9-18(16)20)19-22-10-3-11-23-19/h4-9,13,19H,2-3,10-12H2,1H3
InChIKeyUSFIZHBXHMXBFL-UHFFFAOYSA-N
XLogP6.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.96
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Sotagliflozin
CID 24831714
(1S)-1,5-Anhydro-1-[4-chloro-3-(4-ethoxybenzyl)phenyl]-1-thio-D-glucitol
CID 46204820
(1S)-1,5-Anhydro-1-[4-chloro-3-(4-methoxybenzyl)phenyl]-1-thio-D-glucitol
CID 46204823
(2R,3S,4S,5R,6S)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol
CID 129606839
(2,4-Dichlorophenyl)methylsulfanyl-[2-(4-methoxyphenyl)ethylsulfanyl]methanone
CID 162663481
(2R,3S,4S,5R,6S)-2-[4-chloro-3-[(4-methoxyphenyl)methyl]phenyl]-6-methylsulfanyloxane-3,4,5-triol
CID 168280462
US9688710, 5 (2S,3R,4R,5S,6R)-2-(4-chloro-3-(4-(2-(2-methoxyethoxy)ethoxy)benzyl)phenyl)-6-(methylthio)tetrahydro-2H-pyran-3,4,5-triol
CID 133081749
beta-L-Xylopyranoside, methyl 5-C-(4-chloro-3-((4-ethoxyphenyl)methyl)phenyl)-1-thio-, 2,3,4-triacetate, (5S)-
CID 59431068
2-(4-Phenylmethoxyphenyl)-1,3-dithiane
CID 11130456
2-Methyl-2-(4-phenylmethoxyphenyl)-1,3-dithiane
CID 19989508
1-Chloro-2-[(4-ethoxyphenyl)methyl]-4-methylbenzene
CID 57558239
b-L-Xylopyranoside, methyl 5-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-thio-, (5S)-;b-L-Xylopyranoside, methyl 5-C-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1-thio-, (5S)-
CID 74328238

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1,3-dithiane?
The IUPAC name of 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1,3-dithiane (CID 46862803) is 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1,3-dithiane.
What is the SMILES notation for 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1,3-dithiane?
The canonical SMILES for 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1,3-dithiane is CCOc1ccc(Cc2cc(C3SCCCS3)ccc2Cl)cc1.
What is the InChIKey of 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1,3-dithiane?
The InChIKey is USFIZHBXHMXBFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClOS2/c1-2-21-17-7-4-14(5-8-17)12-16-13-15(6-9-18(16)20)19-22-10-3-11-23-19/h4-9,13,19H,2-3,10-12H2,1H3.
What are the key properties of 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1,3-dithiane?
2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1,3-dithiane has a molecular weight of 364.96 g/mol, XLogP of 6.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-1,3-dithiane is sourced from PubChem (CID 46862803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).