2-[4-methyl-2,5-bis(methylsulfanyl)phenyl]propan-1-amine

C12H19NS2 — CID 117355953

IUPAC2-[4-methyl-2,5-bis(methylsulfanyl)phenyl]propan-1-amine
SMILESCSc1cc(C(C)CN)c(SC)cc1C
InChIInChI=1S/C12H19NS2/c1-8-5-12(15-4)10(9(2)7-13)6-11(8)14-3/h5-6,9H,7,13H2,1-4H3
InChIKeyVDZJTJLEKQTCLG-UHFFFAOYSA-N
MW241.42 g/mol
LogP3.50
Rot. Bonds4

About 2-[4-methyl-2,5-bis(methylsulfanyl)phenyl]propan-1-amine

2-[4-methyl-2,5-bis(methylsulfanyl)phenyl]propan-1-amine (PubChem CID 117355953) has the molecular formula C12H19NS2 and a molecular weight of 241.42 g/mol. Its IUPAC name is 2-[4-methyl-2,5-bis(methylsulfanyl)phenyl]propan-1-amine.

Molecular Properties

Compound Name2-[4-methyl-2,5-bis(methylsulfanyl)phenyl]propan-1-amine
PubChem CID117355953
Molecular FormulaC12H19NS2
Molecular Weight241.42 g/mol
Exact Mass241.10
IUPAC Name2-[4-methyl-2,5-bis(methylsulfanyl)phenyl]propan-1-amine
SMILESCSc1cc(C(C)CN)c(SC)cc1C
InChIInChI=1S/C12H19NS2/c1-8-5-12(15-4)10(9(2)7-13)6-11(8)14-3/h5-6,9H,7,13H2,1-4H3
InChIKeyVDZJTJLEKQTCLG-UHFFFAOYSA-N
XLogP3.50
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,5-difluoro-3-methylsulfanylphenyl)propan-1-amine
CID 117309703
2-(6-methylsulfanyl-2,3-dihydro-1,4-benzodioxin-7-yl)propan-1-amine
CID 117351497
1-(4,5-dimethyl-2-methylsulfanylphenyl)ethanamine
CID 117285815
2-(2,3,4,5-tetramethylphenyl)propan-1-amine
CID 117282734
2-[3,4,5-tris(methylsulfanyl)phenyl]propan-1-amine
CID 117436822
2-(2-chloro-3,5-dimethylphenyl)propan-1-amine
CID 84774730
2-amino-2-(4,5-dimethyl-2-methylsulfanylphenyl)ethanol
CID 117302199
2-[5-(difluoromethyl)-2-methylphenyl]propan-1-amine
CID 117288683
6-(1-aminopropan-2-yl)-2-fluoro-3-methylphenol
CID 117279608
2-(2-bromo-6-methylsulfanylphenyl)propan-1-amine
CID 117404152
2-(2,3,5-trifluorophenyl)propan-1-amine
CID 115113253
(2,5-dimethyl-4-methylsulfanylphenyl)boronic acid
CID 163353714

Frequently Asked Questions

What is the IUPAC name of 2-[4-methyl-2,5-bis(methylsulfanyl)phenyl]propan-1-amine?
The IUPAC name of 2-[4-methyl-2,5-bis(methylsulfanyl)phenyl]propan-1-amine (CID 117355953) is 2-[4-methyl-2,5-bis(methylsulfanyl)phenyl]propan-1-amine.
What is the SMILES notation for 2-[4-methyl-2,5-bis(methylsulfanyl)phenyl]propan-1-amine?
The canonical SMILES for 2-[4-methyl-2,5-bis(methylsulfanyl)phenyl]propan-1-amine is CSc1cc(C(C)CN)c(SC)cc1C.
What is the InChIKey of 2-[4-methyl-2,5-bis(methylsulfanyl)phenyl]propan-1-amine?
The InChIKey is VDZJTJLEKQTCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS2/c1-8-5-12(15-4)10(9(2)7-13)6-11(8)14-3/h5-6,9H,7,13H2,1-4H3.
What are the key properties of 2-[4-methyl-2,5-bis(methylsulfanyl)phenyl]propan-1-amine?
2-[4-methyl-2,5-bis(methylsulfanyl)phenyl]propan-1-amine has a molecular weight of 241.42 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methyl-2,5-bis(methylsulfanyl)phenyl]propan-1-amine is sourced from PubChem (CID 117355953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).