2-methyl-3-[2-(4-methylphenyl)sulfanylethylsulfanyl]propan-1-amine

C13H21NS2 — CID 66225217

IUPAC2-methyl-3-[2-(4-methylphenyl)sulfanylethylsulfanyl]propan-1-amine
SMILESCc1ccc(SCCSCC(C)CN)cc1
InChIInChI=1S/C13H21NS2/c1-11-3-5-13(6-4-11)16-8-7-15-10-12(2)9-14/h3-6,12H,7-10,14H2,1-2H3
InChIKeyORMFQIXLNUNSEX-UHFFFAOYSA-N
MW255.45 g/mol
LogP3.42
Rot. Bonds7

About 2-methyl-3-[2-(4-methylphenyl)sulfanylethylsulfanyl]propan-1-amine

2-methyl-3-[2-(4-methylphenyl)sulfanylethylsulfanyl]propan-1-amine (PubChem CID 66225217) has the molecular formula C13H21NS2 and a molecular weight of 255.45 g/mol. Its IUPAC name is 2-methyl-3-[2-(4-methylphenyl)sulfanylethylsulfanyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-3-[2-(4-methylphenyl)sulfanylethylsulfanyl]propan-1-amine
PubChem CID66225217
Molecular FormulaC13H21NS2
Molecular Weight255.45 g/mol
Exact Mass255.11
IUPAC Name2-methyl-3-[2-(4-methylphenyl)sulfanylethylsulfanyl]propan-1-amine
SMILESCc1ccc(SCCSCC(C)CN)cc1
InChIInChI=1S/C13H21NS2/c1-11-3-5-13(6-4-11)16-8-7-15-10-12(2)9-14/h3-6,12H,7-10,14H2,1-2H3
InChIKeyORMFQIXLNUNSEX-UHFFFAOYSA-N
XLogP3.42
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.45
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[2-[3-(trifluoromethyl)phenyl]sulfanylethylsulfanyl]propan-1-amine
CID 66225210
3-[2-(2-fluorophenyl)sulfanylethylsulfanyl]-2-methylpropan-1-amine
CID 66224742
2-methyl-3-(4-propan-2-ylphenyl)sulfanylpropan-1-amine
CID 43530351
3-[3-(2,5-dimethylphenoxy)propylsulfanyl]-2-methylpropan-1-amine
CID 66226314
1-methyl-4-[3-(4-methylphenyl)butylsulfanyl]benzene
CID 146617256
4-(4-methylphenyl)sulfanylbutan-2-ol
CID 10352661
2-methyl-3-[2-(3-methylphenoxy)ethylsulfanyl]propan-1-amine
CID 66224960
2-[2-(4-methylphenyl)sulfanylethylsulfanyl]acetic acid
CID 43237599
3-(2-fluoroethylsulfanyl)-2-methylpropan-1-amine
CID 80698406
2-ethoxy-3-(4-methylphenyl)sulfanylpropan-1-amine
CID 63070071
2-[4-(4-methylphenoxy)phenyl]sulfanylethanamine
CID 141168996
1-methyl-4-[(4-methylphenyl)sulfanylmethylsulfanylmethylsulfanyl]benzene
CID 71336749

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(4-methylphenyl)sulfanylethylsulfanyl]propan-1-amine?
The IUPAC name of 2-methyl-3-[2-(4-methylphenyl)sulfanylethylsulfanyl]propan-1-amine (CID 66225217) is 2-methyl-3-[2-(4-methylphenyl)sulfanylethylsulfanyl]propan-1-amine.
What is the SMILES notation for 2-methyl-3-[2-(4-methylphenyl)sulfanylethylsulfanyl]propan-1-amine?
The canonical SMILES for 2-methyl-3-[2-(4-methylphenyl)sulfanylethylsulfanyl]propan-1-amine is Cc1ccc(SCCSCC(C)CN)cc1.
What is the InChIKey of 2-methyl-3-[2-(4-methylphenyl)sulfanylethylsulfanyl]propan-1-amine?
The InChIKey is ORMFQIXLNUNSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS2/c1-11-3-5-13(6-4-11)16-8-7-15-10-12(2)9-14/h3-6,12H,7-10,14H2,1-2H3.
What are the key properties of 2-methyl-3-[2-(4-methylphenyl)sulfanylethylsulfanyl]propan-1-amine?
2-methyl-3-[2-(4-methylphenyl)sulfanylethylsulfanyl]propan-1-amine has a molecular weight of 255.45 g/mol, XLogP of 3.42, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(4-methylphenyl)sulfanylethylsulfanyl]propan-1-amine is sourced from PubChem (CID 66225217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).