3-methylsulfanyl-N-(2-phenylsulfanylethyl)propan-1-amine

C12H19NS2 — CID 60669246

IUPAC3-methylsulfanyl-N-(2-phenylsulfanylethyl)propan-1-amine
SMILESCSCCCNCCSc1ccccc1
InChIInChI=1S/C12H19NS2/c1-14-10-5-8-13-9-11-15-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3
InChIKeyFJBJDPHLMFBNQU-UHFFFAOYSA-N
MW241.43 g/mol
LogP3.12
Rot. Bonds8

About 3-methylsulfanyl-N-(2-phenylsulfanylethyl)propan-1-amine

3-methylsulfanyl-N-(2-phenylsulfanylethyl)propan-1-amine (PubChem CID 60669246) has the molecular formula C12H19NS2 and a molecular weight of 241.43 g/mol. Its IUPAC name is 3-methylsulfanyl-N-(2-phenylsulfanylethyl)propan-1-amine.

Molecular Properties

Compound Name3-methylsulfanyl-N-(2-phenylsulfanylethyl)propan-1-amine
PubChem CID60669246
Molecular FormulaC12H19NS2
Molecular Weight241.43 g/mol
Exact Mass241.10
IUPAC Name3-methylsulfanyl-N-(2-phenylsulfanylethyl)propan-1-amine
SMILESCSCCCNCCSc1ccccc1
InChIInChI=1S/C12H19NS2/c1-14-10-5-8-13-9-11-15-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3
InChIKeyFJBJDPHLMFBNQU-UHFFFAOYSA-N
XLogP3.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.43
LogP ≤ 53.12
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-phenylsulfanyl-N-[2-[2-(2-phenylsulfanylethylamino)ethyldisulfanyl]ethyl]ethanamine
CID 6431756
4-bromo-N-(2-phenylsulfanylethyl)butan-1-amine
CID 106844751
N'-(2-phenylsulfanylethyl)ethane-1,2-diamine;dihydrochloride
CID 11708797
N'-(2-phenylsulfanylethyl)butane-1,4-diamine;dihydrochloride
CID 45261767
N-(2-bromoethyl)-3-phenylsulfanylpropan-1-amine
CID 91622723
2-methoxy-N-(2-phenylsulfanylethyl)ethanamine
CID 60721151
5,5,5-trifluoro-N-(2-phenylsulfanylethyl)pentan-1-amine
CID 113327389
4-(2-phenylsulfanylethylamino)butanamide
CID 79214062
2-(3-methoxypropoxy)-N-(2-phenylsulfanylethyl)ethanamine
CID 103178650
N-(3-methylsulfanylpropyl)-2-phenylpropan-1-amine
CID 43182086
N-(2-phenylsulfanylethyl)-3-pyrrolidin-1-ylpropan-1-amine
CID 54961115
N-[2-(4-methylphenyl)sulfanylethyl]-3-phenoxypropan-1-amine;hydrochloride
CID 18793106

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-N-(2-phenylsulfanylethyl)propan-1-amine?
The IUPAC name of 3-methylsulfanyl-N-(2-phenylsulfanylethyl)propan-1-amine (CID 60669246) is 3-methylsulfanyl-N-(2-phenylsulfanylethyl)propan-1-amine.
What is the SMILES notation for 3-methylsulfanyl-N-(2-phenylsulfanylethyl)propan-1-amine?
The canonical SMILES for 3-methylsulfanyl-N-(2-phenylsulfanylethyl)propan-1-amine is CSCCCNCCSc1ccccc1.
What is the InChIKey of 3-methylsulfanyl-N-(2-phenylsulfanylethyl)propan-1-amine?
The InChIKey is FJBJDPHLMFBNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NS2/c1-14-10-5-8-13-9-11-15-12-6-3-2-4-7-12/h2-4,6-7,13H,5,8-11H2,1H3.
What are the key properties of 3-methylsulfanyl-N-(2-phenylsulfanylethyl)propan-1-amine?
3-methylsulfanyl-N-(2-phenylsulfanylethyl)propan-1-amine has a molecular weight of 241.43 g/mol, XLogP of 3.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-N-(2-phenylsulfanylethyl)propan-1-amine is sourced from PubChem (CID 60669246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).