2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-propylsulfanylmethyl]sulfanylethanol

C20H25ClO3S2 — CID 157444028

IUPAC2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-propylsulfanylmethyl]sulfanylethanol
SMILESCCCSC(SCCO)c1ccc(OCc2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C20H25ClO3S2/c1-3-11-25-20(26-12-10-22)16-6-9-18(19(13-16)23-2)24-14-15-4-7-17(21)8-5-15/h4-9,13,20,22H,3,10-12,14H2,1-2H3
InChIKeyBRZXKMLFFUGNGA-UHFFFAOYSA-N
MW413.00 g/mol
LogP5.79
Rot. Bonds11

About 2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-propylsulfanylmethyl]sulfanylethanol

2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-propylsulfanylmethyl]sulfanylethanol (PubChem CID 157444028) has the molecular formula C20H25ClO3S2 and a molecular weight of 413.00 g/mol. Its IUPAC name is 2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-propylsulfanylmethyl]sulfanylethanol.

Molecular Properties

Compound Name2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-propylsulfanylmethyl]sulfanylethanol
PubChem CID157444028
Molecular FormulaC20H25ClO3S2
Molecular Weight413.00 g/mol
Exact Mass412.09
IUPAC Name2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-propylsulfanylmethyl]sulfanylethanol
SMILESCCCSC(SCCO)c1ccc(OCc2ccc(Cl)cc2)c(OC)c1
InChIInChI=1S/C20H25ClO3S2/c1-3-11-25-20(26-12-10-22)16-6-9-18(19(13-16)23-2)24-14-15-4-7-17(21)8-5-15/h4-9,13,20,22H,3,10-12,14H2,1-2H3
InChIKeyBRZXKMLFFUGNGA-UHFFFAOYSA-N
XLogP5.79
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.00
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]ethanol
CID 78931221
4-[(4-chlorophenyl)methoxy]-3-methoxybenzonitrile
CID 2240004
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]butan-2-amine;hydrochloride
CID 17291372
2-[4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]piperazine-1,4-diium-1-yl]ethanol
CID 8003274
4-[(4-chlorophenyl)methoxy]-3-methoxy-N,N-dimethylbenzamide
CID 27678333
4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]butan-2-one
CID 82184682
(NE)-N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]hydroxylamine
CID 5350145
bis(4-butoxy-3-methoxyphenyl)methanol
CID 71114416
2-[(4-chlorophenyl)methoxy]-4,5-dimethoxyaniline
CID 83008379
1-[(4-fluorophenyl)methoxy]-2-methoxy-4-propan-2-ylbenzene
CID 130325597
(1S)-1-(3-methoxy-4-phenylmethoxyphenyl)ethanol
CID 63364701
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-methylbutan-2-amine
CID 17210747

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-propylsulfanylmethyl]sulfanylethanol?
The IUPAC name of 2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-propylsulfanylmethyl]sulfanylethanol (CID 157444028) is 2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-propylsulfanylmethyl]sulfanylethanol.
What is the SMILES notation for 2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-propylsulfanylmethyl]sulfanylethanol?
The canonical SMILES for 2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-propylsulfanylmethyl]sulfanylethanol is CCCSC(SCCO)c1ccc(OCc2ccc(Cl)cc2)c(OC)c1.
What is the InChIKey of 2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-propylsulfanylmethyl]sulfanylethanol?
The InChIKey is BRZXKMLFFUGNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClO3S2/c1-3-11-25-20(26-12-10-22)16-6-9-18(19(13-16)23-2)24-14-15-4-7-17(21)8-5-15/h4-9,13,20,22H,3,10-12,14H2,1-2H3.
What are the key properties of 2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-propylsulfanylmethyl]sulfanylethanol?
2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-propylsulfanylmethyl]sulfanylethanol has a molecular weight of 413.00 g/mol, XLogP of 5.79, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-propylsulfanylmethyl]sulfanylethanol is sourced from PubChem (CID 157444028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).