4-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-1,4-thiazepane;hydrochloride

C20H25Cl2NOS — CID 20846597

IUPAC4-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-1,4-thiazepane;hydrochloride
SMILESCl.Clc1ccc(C(OCCN2CCCSCC2)c2ccccc2)cc1
InChIInChI=1S/C20H24ClNOS.ClH/c21-19-9-7-18(8-10-19)20(17-5-2-1-3-6-17)23-14-12-22-11-4-15-24-16-13-22;/h1-3,5-10,20H,4,11-16H2;1H
InChIKeyRRQNVOAPPLORKX-UHFFFAOYSA-N
MW398.40 g/mol
LogP5.31
Rot. Bonds6

About 4-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-1,4-thiazepane;hydrochloride

4-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-1,4-thiazepane;hydrochloride (PubChem CID 20846597) has the molecular formula C20H25Cl2NOS and a molecular weight of 398.40 g/mol. Its IUPAC name is 4-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-1,4-thiazepane;hydrochloride.

Molecular Properties

Compound Name4-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-1,4-thiazepane;hydrochloride
PubChem CID20846597
Molecular FormulaC20H25Cl2NOS
Molecular Weight398.40 g/mol
Exact Mass397.10
IUPAC Name4-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-1,4-thiazepane;hydrochloride
SMILESCl.Clc1ccc(C(OCCN2CCCSCC2)c2ccccc2)cc1
InChIInChI=1S/C20H24ClNOS.ClH/c21-19-9-7-18(8-10-19)20(17-5-2-1-3-6-17)23-14-12-22-11-4-15-24-16-13-22;/h1-3,5-10,20H,4,11-16H2;1H
InChIKeyRRQNVOAPPLORKX-UHFFFAOYSA-N
XLogP5.31
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.40
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-benzhydryloxyethyl)azetidine
CID 23275348
1-[2-[bis(4-chlorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine
CID 176945327
(Z)-but-2-enedioic acid;1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-phenylpiperazine
CID 6436567
1-(2-benzhydryloxyethyl)piperidin-4-one
CID 10614853
bis((Z)-but-2-enedioic acid);1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-cyclohexylpiperazine
CID 6436584
1-[2-[bis(4-fluorophenyl)methoxy]ethyl]pyrrolidine;hydrochloride
CID 3024524
2-[[4-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]piperazin-1-yl]methyl]-5-methoxyphenol
CID 44529123
3-[4-(2-benzhydryloxyethyl)piperazin-1-yl]propanenitrile;hydrochloride
CID 54584728
(E)-1-[4-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 176945307
(3R)-1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylic acid
CID 10319258
1-(2-benzhydryloxyethyl)piperazine chloride
CID 53314194
1-benzhydryl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine;dihydrochloride
CID 19849738

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-1,4-thiazepane;hydrochloride?
The IUPAC name of 4-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-1,4-thiazepane;hydrochloride (CID 20846597) is 4-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-1,4-thiazepane;hydrochloride.
What is the SMILES notation for 4-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-1,4-thiazepane;hydrochloride?
The canonical SMILES for 4-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-1,4-thiazepane;hydrochloride is Cl.Clc1ccc(C(OCCN2CCCSCC2)c2ccccc2)cc1.
What is the InChIKey of 4-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-1,4-thiazepane;hydrochloride?
The InChIKey is RRQNVOAPPLORKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClNOS.ClH/c21-19-9-7-18(8-10-19)20(17-5-2-1-3-6-17)23-14-12-22-11-4-15-24-16-13-22;/h1-3,5-10,20H,4,11-16H2;1H.
What are the key properties of 4-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-1,4-thiazepane;hydrochloride?
4-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-1,4-thiazepane;hydrochloride has a molecular weight of 398.40 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-1,4-thiazepane;hydrochloride is sourced from PubChem (CID 20846597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).