2-[3-(methylsulfanylmethyl)phenyl]cyclobutan-1-amine

C12H17NS — CID 130682368

IUPAC2-[3-(methylsulfanylmethyl)phenyl]cyclobutan-1-amine
SMILESCSCc1cccc(C2CCC2N)c1
InChIInChI=1S/C12H17NS/c1-14-8-9-3-2-4-10(7-9)11-5-6-12(11)13/h2-4,7,11-12H,5-6,8,13H2,1H3
InChIKeyZVUBXMPCIXAJPZ-UHFFFAOYSA-N
MW207.34 g/mol
LogP2.75
Rot. Bonds3

About 2-[3-(methylsulfanylmethyl)phenyl]cyclobutan-1-amine

2-[3-(methylsulfanylmethyl)phenyl]cyclobutan-1-amine (PubChem CID 130682368) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is 2-[3-(methylsulfanylmethyl)phenyl]cyclobutan-1-amine.

Molecular Properties

Compound Name2-[3-(methylsulfanylmethyl)phenyl]cyclobutan-1-amine
PubChem CID130682368
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name2-[3-(methylsulfanylmethyl)phenyl]cyclobutan-1-amine
SMILESCSCc1cccc(C2CCC2N)c1
InChIInChI=1S/C12H17NS/c1-14-8-9-3-2-4-10(7-9)11-5-6-12(11)13/h2-4,7,11-12H,5-6,8,13H2,1H3
InChIKeyZVUBXMPCIXAJPZ-UHFFFAOYSA-N
XLogP2.75
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-propylphenyl)cyclobutan-1-amine
CID 116546379
2-(3-fluorophenyl)cyclobutan-1-amine
CID 81014796
[3-(methylsulfanylmethyl)phenyl]methanamine
CID 59652232
1-benzyl-3-(methylsulfanylmethyl)benzene
CID 123343533
3-[(1S,2S)-2-aminocyclohexyl]aniline
CID 131176039
3-[(1R,2S)-2-aminocyclohexyl]aniline
CID 130754424
2-(3-methoxyphenyl)cyclopentan-1-amine
CID 62605139
1-(methylsulfanylmethyl)-3-propan-2-ylbenzene
CID 91388847
2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]cyclopropan-1-amine
CID 134540419
2-(2-methylquinolin-6-yl)cyclobutan-1-amine
CID 81221612
1-(methylsulfanylmethyl)-3-nitrosobenzene
CID 88570572
N-(1-cyclopropylpropan-2-yl)-3-(methylsulfanylmethyl)aniline
CID 115929344

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methylsulfanylmethyl)phenyl]cyclobutan-1-amine?
The IUPAC name of 2-[3-(methylsulfanylmethyl)phenyl]cyclobutan-1-amine (CID 130682368) is 2-[3-(methylsulfanylmethyl)phenyl]cyclobutan-1-amine.
What is the SMILES notation for 2-[3-(methylsulfanylmethyl)phenyl]cyclobutan-1-amine?
The canonical SMILES for 2-[3-(methylsulfanylmethyl)phenyl]cyclobutan-1-amine is CSCc1cccc(C2CCC2N)c1.
What is the InChIKey of 2-[3-(methylsulfanylmethyl)phenyl]cyclobutan-1-amine?
The InChIKey is ZVUBXMPCIXAJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-14-8-9-3-2-4-10(7-9)11-5-6-12(11)13/h2-4,7,11-12H,5-6,8,13H2,1H3.
What are the key properties of 2-[3-(methylsulfanylmethyl)phenyl]cyclobutan-1-amine?
2-[3-(methylsulfanylmethyl)phenyl]cyclobutan-1-amine has a molecular weight of 207.34 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methylsulfanylmethyl)phenyl]cyclobutan-1-amine is sourced from PubChem (CID 130682368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).