4-[4-(4-chlorophenoxy)butylsulfanylmethyl]aniline

C17H20ClNOS — CID 94805115

IUPAC4-[4-(4-chlorophenoxy)butylsulfanylmethyl]aniline
SMILESNc1ccc(CSCCCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H20ClNOS/c18-15-5-9-17(10-6-15)20-11-1-2-12-21-13-14-3-7-16(19)8-4-14/h3-10H,1-2,11-13,19H2
InChIKeyUFBAXGDKEZBTKS-UHFFFAOYSA-N
MW321.87 g/mol
LogP5.01
Rot. Bonds8

About 4-[4-(4-chlorophenoxy)butylsulfanylmethyl]aniline

4-[4-(4-chlorophenoxy)butylsulfanylmethyl]aniline (PubChem CID 94805115) has the molecular formula C17H20ClNOS and a molecular weight of 321.87 g/mol. Its IUPAC name is 4-[4-(4-chlorophenoxy)butylsulfanylmethyl]aniline.

Molecular Properties

Compound Name4-[4-(4-chlorophenoxy)butylsulfanylmethyl]aniline
PubChem CID94805115
Molecular FormulaC17H20ClNOS
Molecular Weight321.87 g/mol
Exact Mass321.10
IUPAC Name4-[4-(4-chlorophenoxy)butylsulfanylmethyl]aniline
SMILESNc1ccc(CSCCCCOc2ccc(Cl)cc2)cc1
InChIInChI=1S/C17H20ClNOS/c18-15-5-9-17(10-6-15)20-11-1-2-12-21-13-14-3-7-16(19)8-4-14/h3-10H,1-2,11-13,19H2
InChIKeyUFBAXGDKEZBTKS-UHFFFAOYSA-N
XLogP5.01
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.87
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-chloro-4-[4-(2-chloroethylsulfanyl)butoxy]benzene
CID 121001040
4-[2-(4-chlorophenyl)sulfanylethoxy]aniline
CID 43174483
4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]benzoic acid
CID 45409305
4-[19-(4-aminophenoxy)nonadecoxy]aniline
CID 139902778
1-(4-bromobutylsulfanylmethyl)-4-chlorobenzene
CID 114790074
4-(3-prop-2-ynylsulfanylpropoxy)aniline
CID 82182957
4-[3-(4-aminophenoxy)propyl]aniline
CID 146744980
4-(4-phenylsulfanylbutoxy)aniline
CID 82097952
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-(4-methylphenoxy)butanamide
CID 21367179
1-chloro-4-(4,4,4-trifluorobutylsulfanylmethyl)benzene
CID 86059258
3-(4-chlorophenoxy)propan-1-amine;hydrochloride
CID 53439626
5-[(4-chlorophenyl)methylsulfanyl]pentan-2-amine
CID 114792656

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenoxy)butylsulfanylmethyl]aniline?
The IUPAC name of 4-[4-(4-chlorophenoxy)butylsulfanylmethyl]aniline (CID 94805115) is 4-[4-(4-chlorophenoxy)butylsulfanylmethyl]aniline.
What is the SMILES notation for 4-[4-(4-chlorophenoxy)butylsulfanylmethyl]aniline?
The canonical SMILES for 4-[4-(4-chlorophenoxy)butylsulfanylmethyl]aniline is Nc1ccc(CSCCCCOc2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[4-(4-chlorophenoxy)butylsulfanylmethyl]aniline?
The InChIKey is UFBAXGDKEZBTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClNOS/c18-15-5-9-17(10-6-15)20-11-1-2-12-21-13-14-3-7-16(19)8-4-14/h3-10H,1-2,11-13,19H2.
What are the key properties of 4-[4-(4-chlorophenoxy)butylsulfanylmethyl]aniline?
4-[4-(4-chlorophenoxy)butylsulfanylmethyl]aniline has a molecular weight of 321.87 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenoxy)butylsulfanylmethyl]aniline is sourced from PubChem (CID 94805115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).