4-(3-chloro-4-methylsulfanyl-5-methylsulfonylphenyl)butan-1-amine

C12H18ClNO2S2 — CID 117492810

IUPAC4-(3-chloro-4-methylsulfanyl-5-methylsulfonylphenyl)butan-1-amine
SMILESCSc1c(Cl)cc(CCCCN)cc1S(C)(=O)=O
InChIInChI=1S/C12H18ClNO2S2/c1-17-12-10(13)7-9(5-3-4-6-14)8-11(12)18(2,15)16/h7-8H,3-6,14H2,1-2H3
InChIKeyDUNYRKHRSOHQCS-UHFFFAOYSA-N
MW307.87 g/mol
LogP2.75
Rot. Bonds6

About 4-(3-chloro-4-methylsulfanyl-5-methylsulfonylphenyl)butan-1-amine

4-(3-chloro-4-methylsulfanyl-5-methylsulfonylphenyl)butan-1-amine (PubChem CID 117492810) has the molecular formula C12H18ClNO2S2 and a molecular weight of 307.87 g/mol. Its IUPAC name is 4-(3-chloro-4-methylsulfanyl-5-methylsulfonylphenyl)butan-1-amine.

Molecular Properties

Compound Name4-(3-chloro-4-methylsulfanyl-5-methylsulfonylphenyl)butan-1-amine
PubChem CID117492810
Molecular FormulaC12H18ClNO2S2
Molecular Weight307.87 g/mol
Exact Mass307.05
IUPAC Name4-(3-chloro-4-methylsulfanyl-5-methylsulfonylphenyl)butan-1-amine
SMILESCSc1c(Cl)cc(CCCCN)cc1S(C)(=O)=O
InChIInChI=1S/C12H18ClNO2S2/c1-17-12-10(13)7-9(5-3-4-6-14)8-11(12)18(2,15)16/h7-8H,3-6,14H2,1-2H3
InChIKeyDUNYRKHRSOHQCS-UHFFFAOYSA-N
XLogP2.75
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.87
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3-chloro-4-methylsulfanyl-5-methylsulfonylphenyl)butan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-chloro-4-methoxy-5-methylsulfonylphenyl)butan-1-amine
CID 117471300
4-(4-methyl-3-methylsulfonylphenyl)butan-1-amine
CID 117355936
5-(4-aminobutyl)-2-methylsulfonylphenol
CID 117360580
5-(3,5-dichlorophenyl)pentan-1-amine
CID 158105939
3-(4-methyl-3-methylsulfonylphenyl)propan-1-amine
CID 117327499
1-(3-chloro-4-methylsulfanyl-5-methylsulfonylphenyl)cyclopropan-1-ol
CID 117472740
4-(3-chloro-5-methoxy-4-methylphenyl)butan-1-amine
CID 117328078
4-(3-chloro-5-fluorophenyl)butan-1-amine
CID 114454855
N-[2-[3-(4-aminobutyl)-5-tert-butylphenyl]ethyl]methanesulfonamide
CID 70646193
O-[2-(3-chloro-4-methoxy-5-methylsulfonylphenyl)ethyl]hydroxylamine
CID 117448848
N-[(3-fluoro-4-methylsulfanyl-5-methylsulfonylphenyl)methyl]hydroxylamine
CID 117417303
4-(5-bromo-2-methylsulfonylphenyl)butan-1-amine
CID 117491428

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-methylsulfanyl-5-methylsulfonylphenyl)butan-1-amine?
The IUPAC name of 4-(3-chloro-4-methylsulfanyl-5-methylsulfonylphenyl)butan-1-amine (CID 117492810) is 4-(3-chloro-4-methylsulfanyl-5-methylsulfonylphenyl)butan-1-amine.
What is the SMILES notation for 4-(3-chloro-4-methylsulfanyl-5-methylsulfonylphenyl)butan-1-amine?
The canonical SMILES for 4-(3-chloro-4-methylsulfanyl-5-methylsulfonylphenyl)butan-1-amine is CSc1c(Cl)cc(CCCCN)cc1S(C)(=O)=O.
What is the InChIKey of 4-(3-chloro-4-methylsulfanyl-5-methylsulfonylphenyl)butan-1-amine?
The InChIKey is DUNYRKHRSOHQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2S2/c1-17-12-10(13)7-9(5-3-4-6-14)8-11(12)18(2,15)16/h7-8H,3-6,14H2,1-2H3.
What are the key properties of 4-(3-chloro-4-methylsulfanyl-5-methylsulfonylphenyl)butan-1-amine?
4-(3-chloro-4-methylsulfanyl-5-methylsulfonylphenyl)butan-1-amine has a molecular weight of 307.87 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-methylsulfanyl-5-methylsulfonylphenyl)butan-1-amine is sourced from PubChem (CID 117492810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).