1-chloro-4-[2-propan-2-yloxy-3-(4-propan-2-ylphenoxy)propyl]sulfanylbenzene

C21H27ClO2S — CID 155280028

IUPAC1-chloro-4-[2-propan-2-yloxy-3-(4-propan-2-ylphenoxy)propyl]sulfanylbenzene
SMILESCC(C)OC(COc1ccc(C(C)C)cc1)CSc1ccc(Cl)cc1
InChIInChI=1S/C21H27ClO2S/c1-15(2)17-5-9-19(10-6-17)23-13-20(24-16(3)4)14-25-21-11-7-18(22)8-12-21/h5-12,15-16,20H,13-14H2,1-4H3
InChIKeyRIGHOPFKTXXLSK-UHFFFAOYSA-N
MW378.97 g/mol
LogP6.43
Rot. Bonds9

About 1-chloro-4-[2-propan-2-yloxy-3-(4-propan-2-ylphenoxy)propyl]sulfanylbenzene

1-chloro-4-[2-propan-2-yloxy-3-(4-propan-2-ylphenoxy)propyl]sulfanylbenzene (PubChem CID 155280028) has the molecular formula C21H27ClO2S and a molecular weight of 378.97 g/mol. Its IUPAC name is 1-chloro-4-[2-propan-2-yloxy-3-(4-propan-2-ylphenoxy)propyl]sulfanylbenzene.

Molecular Properties

Compound Name1-chloro-4-[2-propan-2-yloxy-3-(4-propan-2-ylphenoxy)propyl]sulfanylbenzene
PubChem CID155280028
Molecular FormulaC21H27ClO2S
Molecular Weight378.97 g/mol
Exact Mass378.14
IUPAC Name1-chloro-4-[2-propan-2-yloxy-3-(4-propan-2-ylphenoxy)propyl]sulfanylbenzene
SMILESCC(C)OC(COc1ccc(C(C)C)cc1)CSc1ccc(Cl)cc1
InChIInChI=1S/C21H27ClO2S/c1-15(2)17-5-9-19(10-6-17)23-13-20(24-16(3)4)14-25-21-11-7-18(22)8-12-21/h5-12,15-16,20H,13-14H2,1-4H3
InChIKeyRIGHOPFKTXXLSK-UHFFFAOYSA-N
XLogP6.43
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.97
LogP ≤ 56.43
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
1-chloro-4-[2-methoxy-3-(4-methylphenoxy)propyl]sulfanylbenzene;ethane
CID 155718948
[1-(4-chlorophenyl)sulfanyl-3-(4-propan-2-ylphenoxy)propan-2-yl] 4-(2-methylprop-2-enoyloxy)butanoate
CID 158968959
(2R)-1-(4-chlorophenoxy)-3-(4-methylphenyl)sulfanylpropan-2-ol
CID 35672224
1-chloro-4-(1-propan-2-yloxyethyl)benzene;ethane
CID 144923425
[1-(4-chlorophenoxy)-3-phenylsulfanylpropan-2-yl] prop-2-enoate
CID 58961721
N,N-bis(4-chlorophenyl)-4-[2-(4-propan-2-ylphenoxy)ethoxy]aniline
CID 90397573
1-chloro-4-[3-(4-ethoxyphenoxy)propylsulfanyl]benzene
CID 2283089
3-(4-chlorophenyl)sulfanyl-2-ethoxypropan-1-amine
CID 63069685
1-chloro-4-[2-propan-2-yloxy-3-(4-propan-2-ylphenoxy)propyl]sulfanylbenzene;1-(cyclopropylmethoxy)-4-propan-2-ylbenzene;2-[[5-methyl-1-(4-propan-2-ylphenoxy)hexan-2-yl]oxymethyl]oxirane;1-(3-phenylsulfanyl-2-propan-2-yloxypropoxy)-4-propan-2-ylbenzene;3-(4-propan-2-ylphenyl)propyl 2-methylprop-2-enoate;3-(4-propan-2-ylphenyl)propyl prop-2-enoate
CID 157137987
1-methoxy-4-propan-2-ylbenzene;1-(2-methylpropoxy)-4-propan-2-ylbenzene
CID 163393243
N-[(1S)-1-(4-chlorophenyl)ethyl]-1-(4-ethoxyphenyl)ethanamine
CID 81356975

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[2-propan-2-yloxy-3-(4-propan-2-ylphenoxy)propyl]sulfanylbenzene?
The IUPAC name of 1-chloro-4-[2-propan-2-yloxy-3-(4-propan-2-ylphenoxy)propyl]sulfanylbenzene (CID 155280028) is 1-chloro-4-[2-propan-2-yloxy-3-(4-propan-2-ylphenoxy)propyl]sulfanylbenzene.
What is the SMILES notation for 1-chloro-4-[2-propan-2-yloxy-3-(4-propan-2-ylphenoxy)propyl]sulfanylbenzene?
The canonical SMILES for 1-chloro-4-[2-propan-2-yloxy-3-(4-propan-2-ylphenoxy)propyl]sulfanylbenzene is CC(C)OC(COc1ccc(C(C)C)cc1)CSc1ccc(Cl)cc1.
What is the InChIKey of 1-chloro-4-[2-propan-2-yloxy-3-(4-propan-2-ylphenoxy)propyl]sulfanylbenzene?
The InChIKey is RIGHOPFKTXXLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClO2S/c1-15(2)17-5-9-19(10-6-17)23-13-20(24-16(3)4)14-25-21-11-7-18(22)8-12-21/h5-12,15-16,20H,13-14H2,1-4H3.
What are the key properties of 1-chloro-4-[2-propan-2-yloxy-3-(4-propan-2-ylphenoxy)propyl]sulfanylbenzene?
1-chloro-4-[2-propan-2-yloxy-3-(4-propan-2-ylphenoxy)propyl]sulfanylbenzene has a molecular weight of 378.97 g/mol, XLogP of 6.43, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[2-propan-2-yloxy-3-(4-propan-2-ylphenoxy)propyl]sulfanylbenzene is sourced from PubChem (CID 155280028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).