3-[(2-chlorophenyl)methylsulfanyl]-2-methylpropan-1-amine

C11H16ClNS — CID 66226526

IUPAC3-[(2-chlorophenyl)methylsulfanyl]-2-methylpropan-1-amine
SMILESCC(CN)CSCc1ccccc1Cl
InChIInChI=1S/C11H16ClNS/c1-9(6-13)7-14-8-10-4-2-3-5-11(10)12/h2-5,9H,6-8,13H2,1H3
InChIKeyFJLVVMTUZKNSQA-UHFFFAOYSA-N
MW229.78 g/mol
LogP3.17
Rot. Bonds5

About 3-[(2-chlorophenyl)methylsulfanyl]-2-methylpropan-1-amine

3-[(2-chlorophenyl)methylsulfanyl]-2-methylpropan-1-amine (PubChem CID 66226526) has the molecular formula C11H16ClNS and a molecular weight of 229.78 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methylsulfanyl]-2-methylpropan-1-amine.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methylsulfanyl]-2-methylpropan-1-amine
PubChem CID66226526
Molecular FormulaC11H16ClNS
Molecular Weight229.78 g/mol
Exact Mass229.07
IUPAC Name3-[(2-chlorophenyl)methylsulfanyl]-2-methylpropan-1-amine
SMILESCC(CN)CSCc1ccccc1Cl
InChIInChI=1S/C11H16ClNS/c1-9(6-13)7-14-8-10-4-2-3-5-11(10)12/h2-5,9H,6-8,13H2,1H3
InChIKeyFJLVVMTUZKNSQA-UHFFFAOYSA-N
XLogP3.17
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 ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-amino-3-[(2-chlorophenyl)methylsulfanyl]propan-2-ol
CID 103288623
2-methyl-3-(naphthalen-1-ylmethylsulfanyl)propan-1-amine
CID 66225193
2-[(3-amino-2-methylpropyl)sulfanylmethyl]benzonitrile
CID 66226303
2-(3-amino-2-methylpropyl)sulfanyl-N-[(2-chlorophenyl)methyl]acetamide
CID 66226083
2-[(2-chlorophenyl)methylsulfanyl]-1-(2-methylphenyl)ethanamine
CID 103290995
1-[2-(bromomethyl)pentylsulfanylmethyl]-2-chlorobenzene
CID 103288085
1-[[2-(bromomethyl)-3,3-dimethylbutyl]sulfanylmethyl]-2-chlorobenzene
CID 103288088
3-[(5-chlorothiophen-2-yl)methylsulfanyl]-2-methylpropan-1-amine
CID 66224951
3-[(2-chlorophenyl)methylsulfanyl]-2-(methylamino)propan-1-ol
CID 103291354
1-[(2-chlorophenyl)methylsulfanyl]-N-methylpentan-2-amine
CID 103291082
3-[(2,4-difluorophenyl)methylsulfanyl]-2-methylpropan-1-amine
CID 66227194
2-[(2-chlorophenyl)methylsulfanyl]acetamide
CID 958774

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-2-methylpropan-1-amine?
The IUPAC name of 3-[(2-chlorophenyl)methylsulfanyl]-2-methylpropan-1-amine (CID 66226526) is 3-[(2-chlorophenyl)methylsulfanyl]-2-methylpropan-1-amine.
What is the SMILES notation for 3-[(2-chlorophenyl)methylsulfanyl]-2-methylpropan-1-amine?
The canonical SMILES for 3-[(2-chlorophenyl)methylsulfanyl]-2-methylpropan-1-amine is CC(CN)CSCc1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorophenyl)methylsulfanyl]-2-methylpropan-1-amine?
The InChIKey is FJLVVMTUZKNSQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNS/c1-9(6-13)7-14-8-10-4-2-3-5-11(10)12/h2-5,9H,6-8,13H2,1H3.
What are the key properties of 3-[(2-chlorophenyl)methylsulfanyl]-2-methylpropan-1-amine?
3-[(2-chlorophenyl)methylsulfanyl]-2-methylpropan-1-amine has a molecular weight of 229.78 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methylsulfanyl]-2-methylpropan-1-amine is sourced from PubChem (CID 66226526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).