2-(2-butylsulfanyl-5-chlorophenyl)ethanamine

C12H18ClNS — CID 114866234

IUPAC2-(2-butylsulfanyl-5-chlorophenyl)ethanamine
SMILESCCCCSc1ccc(Cl)cc1CCN
InChIInChI=1S/C12H18ClNS/c1-2-3-8-15-12-5-4-11(13)9-10(12)6-7-14/h4-5,9H,2-3,6-8,14H2,1H3
InChIKeyLAUPWMPWYAPJTC-UHFFFAOYSA-N
MW243.80 g/mol
LogP3.73
Rot. Bonds6

About 2-(2-butylsulfanyl-5-chlorophenyl)ethanamine

2-(2-butylsulfanyl-5-chlorophenyl)ethanamine (PubChem CID 114866234) has the molecular formula C12H18ClNS and a molecular weight of 243.80 g/mol. Its IUPAC name is 2-(2-butylsulfanyl-5-chlorophenyl)ethanamine.

Molecular Properties

Compound Name2-(2-butylsulfanyl-5-chlorophenyl)ethanamine
PubChem CID114866234
Molecular FormulaC12H18ClNS
Molecular Weight243.80 g/mol
Exact Mass243.08
IUPAC Name2-(2-butylsulfanyl-5-chlorophenyl)ethanamine
SMILESCCCCSc1ccc(Cl)cc1CCN
InChIInChI=1S/C12H18ClNS/c1-2-3-8-15-12-5-4-11(13)9-10(12)6-7-14/h4-5,9H,2-3,6-8,14H2,1H3
InChIKeyLAUPWMPWYAPJTC-UHFFFAOYSA-N
XLogP3.73
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.80
LogP ≤ 53.73
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

2-(4-chloro-2-propylsulfanylphenyl)ethanamine
CID 114865787
2-[2-[2-(2-aminoethyl)-4-chlorophenyl]sulfanyl-5-chlorophenyl]ethanamine
CID 67297854
5-chloro-2-nonylsulfanylaniline
CID 43129563
4-(5-chloro-2-propylsulfanylphenyl)butanoic acid
CID 82264644
4-butylsulfanyl-3-chloroaniline
CID 43305432
3-(5-chloro-2-methylsulfanylphenyl)propan-1-amine
CID 82264895
4-(5-chloro-2-methylsulfanylphenyl)butan-1-amine
CID 117331778
2-[4-chloro-2-(3-methylbutylsulfanyl)phenyl]ethanamine
CID 107762530
3-[4-chloro-2-(ethylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 114865002
5-chloro-2-pentylsulfanylbenzonitrile
CID 107749272
2-butylsulfanyl-4-chlorobenzoic acid
CID 63083046
2-(5-chloro-2-fluorophenyl)ethanamine
CID 53403693

Frequently Asked Questions

What is the IUPAC name of 2-(2-butylsulfanyl-5-chlorophenyl)ethanamine?
The IUPAC name of 2-(2-butylsulfanyl-5-chlorophenyl)ethanamine (CID 114866234) is 2-(2-butylsulfanyl-5-chlorophenyl)ethanamine.
What is the SMILES notation for 2-(2-butylsulfanyl-5-chlorophenyl)ethanamine?
The canonical SMILES for 2-(2-butylsulfanyl-5-chlorophenyl)ethanamine is CCCCSc1ccc(Cl)cc1CCN.
What is the InChIKey of 2-(2-butylsulfanyl-5-chlorophenyl)ethanamine?
The InChIKey is LAUPWMPWYAPJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNS/c1-2-3-8-15-12-5-4-11(13)9-10(12)6-7-14/h4-5,9H,2-3,6-8,14H2,1H3.
What are the key properties of 2-(2-butylsulfanyl-5-chlorophenyl)ethanamine?
2-(2-butylsulfanyl-5-chlorophenyl)ethanamine has a molecular weight of 243.80 g/mol, XLogP of 3.73, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-butylsulfanyl-5-chlorophenyl)ethanamine is sourced from PubChem (CID 114866234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).