1-methyl-4-(3-phenoxypropoxy)-2-propylsulfanylbenzene

C19H24O2S — CID 14404556

IUPAC1-methyl-4-(3-phenoxypropoxy)-2-propylsulfanylbenzene
SMILESCCCSc1cc(OCCCOc2ccccc2)ccc1C
InChIInChI=1S/C19H24O2S/c1-3-14-22-19-15-18(11-10-16(19)2)21-13-7-12-20-17-8-5-4-6-9-17/h4-6,8-11,15H,3,7,12-14H2,1-2H3
InChIKeyYEFZGYVCMZAOTL-UHFFFAOYSA-N
MW316.47 g/mol
LogP5.35
Rot. Bonds9

About 1-methyl-4-(3-phenoxypropoxy)-2-propylsulfanylbenzene

1-methyl-4-(3-phenoxypropoxy)-2-propylsulfanylbenzene (PubChem CID 14404556) has the molecular formula C19H24O2S and a molecular weight of 316.47 g/mol. Its IUPAC name is 1-methyl-4-(3-phenoxypropoxy)-2-propylsulfanylbenzene.

Molecular Properties

Compound Name1-methyl-4-(3-phenoxypropoxy)-2-propylsulfanylbenzene
PubChem CID14404556
Molecular FormulaC19H24O2S
Molecular Weight316.47 g/mol
Exact Mass316.15
IUPAC Name1-methyl-4-(3-phenoxypropoxy)-2-propylsulfanylbenzene
SMILESCCCSc1cc(OCCCOc2ccccc2)ccc1C
InChIInChI=1S/C19H24O2S/c1-3-14-22-19-15-18(11-10-16(19)2)21-13-7-12-20-17-8-5-4-6-9-17/h4-6,8-11,15H,3,7,12-14H2,1-2H3
InChIKeyYEFZGYVCMZAOTL-UHFFFAOYSA-N
XLogP5.35
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.47
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-chloropropoxy)-1-methyl-2-propylsulfanylbenzene
CID 14404505
4-[6-(4-chlorophenyl)sulfanylhexoxy]-1-methyl-2-propylsulfanylbenzene
CID 14404544
4-[(4-chlorophenyl)methoxy]-1-methyl-2-propylsulfanylbenzene
CID 14404513
2-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline
CID 43249013
(1R)-1-[4-(3-phenoxypropoxy)phenyl]propan-1-ol
CID 63365592
1-[4-(3-phenoxypropoxy)phenyl]ethanamine
CID 13012117
1-ethyl-3-(3-phenoxypropoxy)benzene
CID 64765118
penta-1,4-diene;pentoxybenzene
CID 174999180
pentoxybenzene;undecane
CID 174778179
CID 161224902
CID 161224902
azane;propoxybenzene
CID 66667480
acetic acid;butoxybenzene
CID 162338086

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(3-phenoxypropoxy)-2-propylsulfanylbenzene?
The IUPAC name of 1-methyl-4-(3-phenoxypropoxy)-2-propylsulfanylbenzene (CID 14404556) is 1-methyl-4-(3-phenoxypropoxy)-2-propylsulfanylbenzene.
What is the SMILES notation for 1-methyl-4-(3-phenoxypropoxy)-2-propylsulfanylbenzene?
The canonical SMILES for 1-methyl-4-(3-phenoxypropoxy)-2-propylsulfanylbenzene is CCCSc1cc(OCCCOc2ccccc2)ccc1C.
What is the InChIKey of 1-methyl-4-(3-phenoxypropoxy)-2-propylsulfanylbenzene?
The InChIKey is YEFZGYVCMZAOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O2S/c1-3-14-22-19-15-18(11-10-16(19)2)21-13-7-12-20-17-8-5-4-6-9-17/h4-6,8-11,15H,3,7,12-14H2,1-2H3.
What are the key properties of 1-methyl-4-(3-phenoxypropoxy)-2-propylsulfanylbenzene?
1-methyl-4-(3-phenoxypropoxy)-2-propylsulfanylbenzene has a molecular weight of 316.47 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(3-phenoxypropoxy)-2-propylsulfanylbenzene is sourced from PubChem (CID 14404556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).