1-[3-chloro-2-[1-chloro-3-(3-methylphenoxy)propan-2-yl]sulfanylpropoxy]-3-methylbenzene

C20H24Cl2O2S — CID 3544662

IUPAC1-[3-chloro-2-[1-chloro-3-(3-methylphenoxy)propan-2-yl]sulfanylpropoxy]-3-methylbenzene
SMILESCc1cccc(OCC(CCl)SC(CCl)COc2cccc(C)c2)c1
InChIInChI=1S/C20H24Cl2O2S/c1-15-5-3-7-17(9-15)23-13-19(11-21)25-20(12-22)14-24-18-8-4-6-16(2)10-18/h3-10,19-20H,11-14H2,1-2H3
InChIKeyNTRZMPXIFJDBQT-UHFFFAOYSA-N
MW399.38 g/mol
LogP5.71
Rot. Bonds10

About 1-[3-chloro-2-[1-chloro-3-(3-methylphenoxy)propan-2-yl]sulfanylpropoxy]-3-methylbenzene

1-[3-chloro-2-[1-chloro-3-(3-methylphenoxy)propan-2-yl]sulfanylpropoxy]-3-methylbenzene (PubChem CID 3544662) has the molecular formula C20H24Cl2O2S and a molecular weight of 399.38 g/mol. Its IUPAC name is 1-[3-chloro-2-[1-chloro-3-(3-methylphenoxy)propan-2-yl]sulfanylpropoxy]-3-methylbenzene.

Molecular Properties

Compound Name1-[3-chloro-2-[1-chloro-3-(3-methylphenoxy)propan-2-yl]sulfanylpropoxy]-3-methylbenzene
PubChem CID3544662
Molecular FormulaC20H24Cl2O2S
Molecular Weight399.38 g/mol
Exact Mass398.09
IUPAC Name1-[3-chloro-2-[1-chloro-3-(3-methylphenoxy)propan-2-yl]sulfanylpropoxy]-3-methylbenzene
SMILESCc1cccc(OCC(CCl)SC(CCl)COc2cccc(C)c2)c1
InChIInChI=1S/C20H24Cl2O2S/c1-15-5-3-7-17(9-15)23-13-19(11-21)25-20(12-22)14-24-18-8-4-6-16(2)10-18/h3-10,19-20H,11-14H2,1-2H3
InChIKeyNTRZMPXIFJDBQT-UHFFFAOYSA-N
XLogP5.71
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.38
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-chloro-3-(3-methylphenoxy)propan-2-yl]-propan-2-ylazanium
CID 6946774
(2S)-2-methyl-3-(3-methylphenoxy)propan-1-amine
CID 93237376
1-(3-methylphenoxy)butan-2-ol
CID 13089920
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
1-methyl-3-(2,4,4-trimethylpentoxy)benzene
CID 163995199
2-amino-3-(3-methylphenoxy)propan-1-ol
CID 64802695
3,3-dimethyl-1-(3-methylphenoxy)butan-2-amine
CID 16795067
N-methyl-1-(3-methylphenoxy)butan-2-amine
CID 62038283
1-methyl-3-[6-(3-methylphenoxy)hexoxy]benzene
CID 2304788
(1R)-2-(3-methylphenoxy)-1-pyridin-2-ylethanol
CID 129362885
1-methyl-3-[3-(2-methylpropoxy)phenyl]benzene
CID 144804713
4-methoxy-1-(3-methylphenoxy)butan-2-ol
CID 117236744

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-[1-chloro-3-(3-methylphenoxy)propan-2-yl]sulfanylpropoxy]-3-methylbenzene?
The IUPAC name of 1-[3-chloro-2-[1-chloro-3-(3-methylphenoxy)propan-2-yl]sulfanylpropoxy]-3-methylbenzene (CID 3544662) is 1-[3-chloro-2-[1-chloro-3-(3-methylphenoxy)propan-2-yl]sulfanylpropoxy]-3-methylbenzene.
What is the SMILES notation for 1-[3-chloro-2-[1-chloro-3-(3-methylphenoxy)propan-2-yl]sulfanylpropoxy]-3-methylbenzene?
The canonical SMILES for 1-[3-chloro-2-[1-chloro-3-(3-methylphenoxy)propan-2-yl]sulfanylpropoxy]-3-methylbenzene is Cc1cccc(OCC(CCl)SC(CCl)COc2cccc(C)c2)c1.
What is the InChIKey of 1-[3-chloro-2-[1-chloro-3-(3-methylphenoxy)propan-2-yl]sulfanylpropoxy]-3-methylbenzene?
The InChIKey is NTRZMPXIFJDBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24Cl2O2S/c1-15-5-3-7-17(9-15)23-13-19(11-21)25-20(12-22)14-24-18-8-4-6-16(2)10-18/h3-10,19-20H,11-14H2,1-2H3.
What are the key properties of 1-[3-chloro-2-[1-chloro-3-(3-methylphenoxy)propan-2-yl]sulfanylpropoxy]-3-methylbenzene?
1-[3-chloro-2-[1-chloro-3-(3-methylphenoxy)propan-2-yl]sulfanylpropoxy]-3-methylbenzene has a molecular weight of 399.38 g/mol, XLogP of 5.71, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-[1-chloro-3-(3-methylphenoxy)propan-2-yl]sulfanylpropoxy]-3-methylbenzene is sourced from PubChem (CID 3544662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).