2-[2-(4-methylphenyl)ethylsulfanyl]ethanamine

C11H17NS — CID 94766822

IUPAC2-[2-(4-methylphenyl)ethylsulfanyl]ethanamine
SMILESCc1ccc(CCSCCN)cc1
InChIInChI=1S/C11H17NS/c1-10-2-4-11(5-3-10)6-8-13-9-7-12/h2-5H,6-9,12H2,1H3
InChIKeyBHDXLWBYFDQMDZ-UHFFFAOYSA-N
MW195.33 g/mol
LogP2.23
Rot. Bonds5

About 2-[2-(4-methylphenyl)ethylsulfanyl]ethanamine

2-[2-(4-methylphenyl)ethylsulfanyl]ethanamine (PubChem CID 94766822) has the molecular formula C11H17NS and a molecular weight of 195.33 g/mol. Its IUPAC name is 2-[2-(4-methylphenyl)ethylsulfanyl]ethanamine.

Molecular Properties

Compound Name2-[2-(4-methylphenyl)ethylsulfanyl]ethanamine
PubChem CID94766822
Molecular FormulaC11H17NS
Molecular Weight195.33 g/mol
Exact Mass195.11
IUPAC Name2-[2-(4-methylphenyl)ethylsulfanyl]ethanamine
SMILESCc1ccc(CCSCCN)cc1
InChIInChI=1S/C11H17NS/c1-10-2-4-11(5-3-10)6-8-13-9-7-12/h2-5H,6-9,12H2,1H3
InChIKeyBHDXLWBYFDQMDZ-UHFFFAOYSA-N
XLogP2.23
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.33
LogP ≤ 52.23
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

methanamine;2-(4-methylphenyl)ethanamine
CID 144589082
2-[3-[2-(4-methylphenyl)ethylsulfanyl]propanoyloxy]ethyl 3-[2-(4-methylphenyl)ethylsulfanyl]propanoate
CID 144937728
formaldehyde;2-(4-methylphenyl)ethanamine
CID 142897602
2-[2-(4-methylphenoxy)ethylsulfanyl]ethanamine
CID 28918398
2-[2-(4-methylphenyl)ethylsulfanyl]acetic acid
CID 28813923
2-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylsulfanyl]ethanamine
CID 94769020
3-[2-(4-methoxyphenyl)ethylsulfanyl]propan-1-amine
CID 66217832
2-[2-(3-chloro-4-methoxyphenyl)ethylsulfanyl]ethanamine
CID 94769585
1-(3,3-difluoropropyl)-4-methylbenzene
CID 142361339
2-[4-(4-methylphenoxy)phenyl]ethanamine
CID 20985599
1,4-bis[2-(4-methylphenyl)ethyl]benzene;fluoromethane
CID 91266439
2-[(E)-3-(4-methylphenyl)prop-2-enyl]sulfanylethanamine
CID 58684260

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylphenyl)ethylsulfanyl]ethanamine?
The IUPAC name of 2-[2-(4-methylphenyl)ethylsulfanyl]ethanamine (CID 94766822) is 2-[2-(4-methylphenyl)ethylsulfanyl]ethanamine.
What is the SMILES notation for 2-[2-(4-methylphenyl)ethylsulfanyl]ethanamine?
The canonical SMILES for 2-[2-(4-methylphenyl)ethylsulfanyl]ethanamine is Cc1ccc(CCSCCN)cc1.
What is the InChIKey of 2-[2-(4-methylphenyl)ethylsulfanyl]ethanamine?
The InChIKey is BHDXLWBYFDQMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NS/c1-10-2-4-11(5-3-10)6-8-13-9-7-12/h2-5H,6-9,12H2,1H3.
What are the key properties of 2-[2-(4-methylphenyl)ethylsulfanyl]ethanamine?
2-[2-(4-methylphenyl)ethylsulfanyl]ethanamine has a molecular weight of 195.33 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylphenyl)ethylsulfanyl]ethanamine is sourced from PubChem (CID 94766822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).