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

C13H19ClOS — CID 14404505

IUPAC4-(3-chloropropoxy)-1-methyl-2-propylsulfanylbenzene
SMILESCCCSc1cc(OCCCCl)ccc1C
InChIInChI=1S/C13H19ClOS/c1-3-9-16-13-10-12(6-5-11(13)2)15-8-4-7-14/h5-6,10H,3-4,7-9H2,1-2H3
InChIKeyLAAKYTKJVHUDLC-UHFFFAOYSA-N
MW258.81 g/mol
LogP4.50
Rot. Bonds7

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

4-(3-chloropropoxy)-1-methyl-2-propylsulfanylbenzene (PubChem CID 14404505) has the molecular formula C13H19ClOS and a molecular weight of 258.81 g/mol. Its IUPAC name is 4-(3-chloropropoxy)-1-methyl-2-propylsulfanylbenzene.

Molecular Properties

Compound Name4-(3-chloropropoxy)-1-methyl-2-propylsulfanylbenzene
PubChem CID14404505
Molecular FormulaC13H19ClOS
Molecular Weight258.81 g/mol
Exact Mass258.08
IUPAC Name4-(3-chloropropoxy)-1-methyl-2-propylsulfanylbenzene
SMILESCCCSc1cc(OCCCCl)ccc1C
InChIInChI=1S/C13H19ClOS/c1-3-9-16-13-10-12(6-5-11(13)2)15-8-4-7-14/h5-6,10H,3-4,7-9H2,1-2H3
InChIKeyLAAKYTKJVHUDLC-UHFFFAOYSA-N
XLogP4.50
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.81
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-(3-phenoxypropoxy)-2-propylsulfanylbenzene
CID 14404556
4-[6-(4-chlorophenyl)sulfanylhexoxy]-1-methyl-2-propylsulfanylbenzene
CID 14404544
4-[(4-chlorophenyl)methoxy]-1-methyl-2-propylsulfanylbenzene
CID 14404513
4-(3-chloropropoxy)-1,2-dimethylbenzene
CID 16788005
1,2-dimethyl-4-propoxybenzene
CID 23549082
1,4-bis(3-chloropropoxy)benzene
CID 20523958
5-butoxy-2-methylphenol
CID 59445644
2-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline
CID 43249013
4-[4-(3,4-dimethylphenoxy)butoxy]-1,2-dimethylbenzene
CID 2227623
4-chloro-3-[3-(3,4-dimethylphenoxy)propylsulfanyl]aniline
CID 79128599
4-(3-chloropropoxy)-2-methylbenzamide
CID 68504171
1-chloro-4-(5-chloropentoxy)-2-methylbenzene
CID 43168547

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloropropoxy)-1-methyl-2-propylsulfanylbenzene?
The IUPAC name of 4-(3-chloropropoxy)-1-methyl-2-propylsulfanylbenzene (CID 14404505) is 4-(3-chloropropoxy)-1-methyl-2-propylsulfanylbenzene.
What is the SMILES notation for 4-(3-chloropropoxy)-1-methyl-2-propylsulfanylbenzene?
The canonical SMILES for 4-(3-chloropropoxy)-1-methyl-2-propylsulfanylbenzene is CCCSc1cc(OCCCCl)ccc1C.
What is the InChIKey of 4-(3-chloropropoxy)-1-methyl-2-propylsulfanylbenzene?
The InChIKey is LAAKYTKJVHUDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClOS/c1-3-9-16-13-10-12(6-5-11(13)2)15-8-4-7-14/h5-6,10H,3-4,7-9H2,1-2H3.
What are the key properties of 4-(3-chloropropoxy)-1-methyl-2-propylsulfanylbenzene?
4-(3-chloropropoxy)-1-methyl-2-propylsulfanylbenzene has a molecular weight of 258.81 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloropropoxy)-1-methyl-2-propylsulfanylbenzene is sourced from PubChem (CID 14404505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).