4-(5-chloro-2-methylsulfanylphenyl)butan-1-amine

C11H16ClNS — CID 117331778

IUPAC4-(5-chloro-2-methylsulfanylphenyl)butan-1-amine
SMILESCSc1ccc(Cl)cc1CCCCN
InChIInChI=1S/C11H16ClNS/c1-14-11-6-5-10(12)8-9(11)4-2-3-7-13/h5-6,8H,2-4,7,13H2,1H3
InChIKeyKZFQJVPCKBOSND-UHFFFAOYSA-N
MW229.78 g/mol
LogP3.34
Rot. Bonds5

About 4-(5-chloro-2-methylsulfanylphenyl)butan-1-amine

4-(5-chloro-2-methylsulfanylphenyl)butan-1-amine (PubChem CID 117331778) has the molecular formula C11H16ClNS and a molecular weight of 229.78 g/mol. Its IUPAC name is 4-(5-chloro-2-methylsulfanylphenyl)butan-1-amine.

Molecular Properties

Compound Name4-(5-chloro-2-methylsulfanylphenyl)butan-1-amine
PubChem CID117331778
Molecular FormulaC11H16ClNS
Molecular Weight229.78 g/mol
Exact Mass229.07
IUPAC Name4-(5-chloro-2-methylsulfanylphenyl)butan-1-amine
SMILESCSc1ccc(Cl)cc1CCCCN
InChIInChI=1S/C11H16ClNS/c1-14-11-6-5-10(12)8-9(11)4-2-3-7-13/h5-6,8H,2-4,7,13H2,1H3
InChIKeyKZFQJVPCKBOSND-UHFFFAOYSA-N
XLogP3.34
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.78
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-2-methylsulfanylphenyl)propan-1-amine
CID 82264895
4-(5-bromo-2-methylsulfanylphenyl)butan-1-amine
CID 117437843
(5-chloro-2-methylsulfanylphenyl)methanol
CID 83802070
4-(4-chloro-2-methylphenyl)butan-1-amine
CID 82282107
2-[2-[2-(2-aminoethyl)-4-chlorophenyl]sulfanyl-5-chlorophenyl]ethanamine
CID 67297854
N-[(5-chloro-2-methylsulfanylphenyl)methyl]ethanamine
CID 82553412
2-(2-butylsulfanyl-5-chlorophenyl)ethanamine
CID 114866234
5-(4-aminobutyl)-2-methylsulfanylphenol
CID 117302194
5-chloro-2-fluorobenzonitrile;5-chloro-2-methylsulfanylbenzonitrile;(5-chloro-2-methylsulfanylphenyl)methanamine
CID 160967991
4-(5-chloro-2-cyclobutyloxyphenyl)butan-1-amine
CID 117387894
3-(5-chloro-2-propan-2-yloxyphenyl)propan-1-amine
CID 82263394
N-[(5-chloro-2-methylsulfanylphenyl)methyl]-2-methylpropan-1-amine
CID 114864701

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methylsulfanylphenyl)butan-1-amine?
The IUPAC name of 4-(5-chloro-2-methylsulfanylphenyl)butan-1-amine (CID 117331778) is 4-(5-chloro-2-methylsulfanylphenyl)butan-1-amine.
What is the SMILES notation for 4-(5-chloro-2-methylsulfanylphenyl)butan-1-amine?
The canonical SMILES for 4-(5-chloro-2-methylsulfanylphenyl)butan-1-amine is CSc1ccc(Cl)cc1CCCCN.
What is the InChIKey of 4-(5-chloro-2-methylsulfanylphenyl)butan-1-amine?
The InChIKey is KZFQJVPCKBOSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNS/c1-14-11-6-5-10(12)8-9(11)4-2-3-7-13/h5-6,8H,2-4,7,13H2,1H3.
What are the key properties of 4-(5-chloro-2-methylsulfanylphenyl)butan-1-amine?
4-(5-chloro-2-methylsulfanylphenyl)butan-1-amine has a molecular weight of 229.78 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methylsulfanylphenyl)butan-1-amine is sourced from PubChem (CID 117331778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).