2-(4-methylsulfonylphenyl)sulfanyl-N-prop-2-enylpropan-1-amine

C13H19NO2S2 — CID 63238811

IUPAC2-(4-methylsulfonylphenyl)sulfanyl-N-prop-2-enylpropan-1-amine
SMILESC=CCNCC(C)Sc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H19NO2S2/c1-4-9-14-10-11(2)17-12-5-7-13(8-6-12)18(3,15)16/h4-8,11,14H,1,9-10H2,2-3H3
InChIKeyPEQAZOWKKWVXRQ-UHFFFAOYSA-N
MW285.43 g/mol
LogP2.35
Rot. Bonds7

About 2-(4-methylsulfonylphenyl)sulfanyl-N-prop-2-enylpropan-1-amine

2-(4-methylsulfonylphenyl)sulfanyl-N-prop-2-enylpropan-1-amine (PubChem CID 63238811) has the molecular formula C13H19NO2S2 and a molecular weight of 285.43 g/mol. Its IUPAC name is 2-(4-methylsulfonylphenyl)sulfanyl-N-prop-2-enylpropan-1-amine.

Molecular Properties

Compound Name2-(4-methylsulfonylphenyl)sulfanyl-N-prop-2-enylpropan-1-amine
PubChem CID63238811
Molecular FormulaC13H19NO2S2
Molecular Weight285.43 g/mol
Exact Mass285.09
IUPAC Name2-(4-methylsulfonylphenyl)sulfanyl-N-prop-2-enylpropan-1-amine
SMILESC=CCNCC(C)Sc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C13H19NO2S2/c1-4-9-14-10-11(2)17-12-5-7-13(8-6-12)18(3,15)16/h4-8,11,14H,1,9-10H2,2-3H3
InChIKeyPEQAZOWKKWVXRQ-UHFFFAOYSA-N
XLogP2.35
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-tert-butylphenyl)sulfanyl-N-prop-2-enylpropan-1-amine
CID 55092390
N-(3-ethoxypropyl)-2-(4-methylsulfonylphenyl)sulfanylpropan-1-amine
CID 63238897
3-(4-methylsulfonylphenyl)sulfanylbutanehydrazide
CID 63591345
2-methyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propan-1-amine
CID 63238895
3-(4-methylsulfonylphenyl)sulfanylbutan-2-one
CID 62403648
4-methylsulfonyl-N-prop-2-enylbenzamide
CID 9442193
2-propan-2-ylsulfanyl-N-prop-2-enylpropan-1-amine
CID 62579087
N-methyl-1-(4-methylsulfonylphenyl)sulfanylpropan-2-amine
CID 64626576
4-(4-methylsulfonylphenyl)sulfanyl-N-propan-2-ylbutan-1-amine
CID 55174437
3-(4-methylsulfonylphenyl)sulfanylpentan-1-amine
CID 63238314
2-(4-methylsulfonylphenyl)sulfanylbutanoic acid
CID 63238339
(2R)-1-(4-methylsulfonylphenyl)sulfanylpropan-2-ol
CID 106933378

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylsulfonylphenyl)sulfanyl-N-prop-2-enylpropan-1-amine?
The IUPAC name of 2-(4-methylsulfonylphenyl)sulfanyl-N-prop-2-enylpropan-1-amine (CID 63238811) is 2-(4-methylsulfonylphenyl)sulfanyl-N-prop-2-enylpropan-1-amine.
What is the SMILES notation for 2-(4-methylsulfonylphenyl)sulfanyl-N-prop-2-enylpropan-1-amine?
The canonical SMILES for 2-(4-methylsulfonylphenyl)sulfanyl-N-prop-2-enylpropan-1-amine is C=CCNCC(C)Sc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-(4-methylsulfonylphenyl)sulfanyl-N-prop-2-enylpropan-1-amine?
The InChIKey is PEQAZOWKKWVXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S2/c1-4-9-14-10-11(2)17-12-5-7-13(8-6-12)18(3,15)16/h4-8,11,14H,1,9-10H2,2-3H3.
What are the key properties of 2-(4-methylsulfonylphenyl)sulfanyl-N-prop-2-enylpropan-1-amine?
2-(4-methylsulfonylphenyl)sulfanyl-N-prop-2-enylpropan-1-amine has a molecular weight of 285.43 g/mol, XLogP of 2.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylsulfonylphenyl)sulfanyl-N-prop-2-enylpropan-1-amine is sourced from PubChem (CID 63238811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).