1-chloro-4-[2-methoxy-3-(4-methylphenoxy)propyl]sulfanylbenzene;ethane

C21H31ClO2S — CID 155718948

IUPAC1-chloro-4-[2-methoxy-3-(4-methylphenoxy)propyl]sulfanylbenzene;ethane
SMILESCC.CC.COC(COc1ccc(C)cc1)CSc1ccc(Cl)cc1
InChIInChI=1S/C17H19ClO2S.2C2H6/c1-13-3-7-15(8-4-13)20-11-16(19-2)12-21-17-9-5-14(18)6-10-17;2*1-2/h3-10,16H,11-12H2,1-2H3;2*1-2H3
InChIKeyBFGVODKPKZMGPD-UHFFFAOYSA-N
MW383.00 g/mol
LogP6.89
Rot. Bonds7

About 1-chloro-4-[2-methoxy-3-(4-methylphenoxy)propyl]sulfanylbenzene;ethane

1-chloro-4-[2-methoxy-3-(4-methylphenoxy)propyl]sulfanylbenzene;ethane (PubChem CID 155718948) has the molecular formula C21H31ClO2S and a molecular weight of 383.00 g/mol. Its IUPAC name is 1-chloro-4-[2-methoxy-3-(4-methylphenoxy)propyl]sulfanylbenzene;ethane.

Molecular Properties

Compound Name1-chloro-4-[2-methoxy-3-(4-methylphenoxy)propyl]sulfanylbenzene;ethane
PubChem CID155718948
Molecular FormulaC21H31ClO2S
Molecular Weight383.00 g/mol
Exact Mass382.17
IUPAC Name1-chloro-4-[2-methoxy-3-(4-methylphenoxy)propyl]sulfanylbenzene;ethane
SMILESCC.CC.COC(COc1ccc(C)cc1)CSc1ccc(Cl)cc1
InChIInChI=1S/C17H19ClO2S.2C2H6/c1-13-3-7-15(8-4-13)20-11-16(19-2)12-21-17-9-5-14(18)6-10-17;2*1-2/h3-10,16H,11-12H2,1-2H3;2*1-2H3
InChIKeyBFGVODKPKZMGPD-UHFFFAOYSA-N
XLogP6.89
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.00
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-chloro-4-[2-methoxy-3-(4-propan-2-ylphenoxy)propyl]sulfanylbenzene
CID 155719019
(2R)-1-(4-chlorophenoxy)-3-(4-methylphenyl)sulfanylpropan-2-ol
CID 35672224
1-chloro-4-[2-propan-2-yloxy-3-(4-propan-2-ylphenoxy)propyl]sulfanylbenzene
CID 155280028
1-(4-chlorophenyl)-2-(4-methylphenoxy)ethanamine
CID 82027704
1-(2-chloro-2-methoxyethyl)sulfanyl-4-methylbenzene
CID 11106800
1-chloro-4-methylbenzene;ethane;1-methoxy-4-methylbenzene
CID 145316184
[1-(4-chlorophenoxy)-3-phenylsulfanylpropan-2-yl] prop-2-enoate
CID 58961721
2-methoxy-3-(4-methoxyphenyl)sulfanylpropan-1-amine
CID 105484979
1-(4-chlorophenoxy)-3-(4-methylphenyl)propan-2-ol
CID 105077329
1-(4-chlorophenyl)sulfanyl-3-(4-methylphenyl)propan-2-ol
CID 66145326
4-[2-butoxy-3-(4-methylphenoxy)propyl]sulfanyl-2-methylphenol
CID 70967264
ethane;2-methoxy-N-methylethanamine;[1-(4-methylphenyl)sulfanyl-3-phenoxypropan-2-yl] formate;2-methylprop-2-enal
CID 156746770

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[2-methoxy-3-(4-methylphenoxy)propyl]sulfanylbenzene;ethane?
The IUPAC name of 1-chloro-4-[2-methoxy-3-(4-methylphenoxy)propyl]sulfanylbenzene;ethane (CID 155718948) is 1-chloro-4-[2-methoxy-3-(4-methylphenoxy)propyl]sulfanylbenzene;ethane.
What is the SMILES notation for 1-chloro-4-[2-methoxy-3-(4-methylphenoxy)propyl]sulfanylbenzene;ethane?
The canonical SMILES for 1-chloro-4-[2-methoxy-3-(4-methylphenoxy)propyl]sulfanylbenzene;ethane is CC.CC.COC(COc1ccc(C)cc1)CSc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[2-methoxy-3-(4-methylphenoxy)propyl]sulfanylbenzene;ethane?
The InChIKey is BFGVODKPKZMGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClO2S.2C2H6/c1-13-3-7-15(8-4-13)20-11-16(19-2)12-21-17-9-5-14(18)6-10-17;2*1-2/h3-10,16H,11-12H2,1-2H3;2*1-2H3.
What are the key properties of 1-chloro-4-[2-methoxy-3-(4-methylphenoxy)propyl]sulfanylbenzene;ethane?
1-chloro-4-[2-methoxy-3-(4-methylphenoxy)propyl]sulfanylbenzene;ethane has a molecular weight of 383.00 g/mol, XLogP of 6.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[2-methoxy-3-(4-methylphenoxy)propyl]sulfanylbenzene;ethane is sourced from PubChem (CID 155718948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).