4-(4-methylsulfonylphenyl)sulfanyl-N-propan-2-ylbutan-1-amine

C14H23NO2S2 — CID 55174437

IUPAC4-(4-methylsulfonylphenyl)sulfanyl-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCCCCSc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H23NO2S2/c1-12(2)15-10-4-5-11-18-13-6-8-14(9-7-13)19(3,16)17/h6-9,12,15H,4-5,10-11H2,1-3H3
InChIKeySTYPFBNQTJTOBY-UHFFFAOYSA-N
MW301.48 g/mol
LogP2.96
Rot. Bonds8

About 4-(4-methylsulfonylphenyl)sulfanyl-N-propan-2-ylbutan-1-amine

4-(4-methylsulfonylphenyl)sulfanyl-N-propan-2-ylbutan-1-amine (PubChem CID 55174437) has the molecular formula C14H23NO2S2 and a molecular weight of 301.48 g/mol. Its IUPAC name is 4-(4-methylsulfonylphenyl)sulfanyl-N-propan-2-ylbutan-1-amine.

Molecular Properties

Compound Name4-(4-methylsulfonylphenyl)sulfanyl-N-propan-2-ylbutan-1-amine
PubChem CID55174437
Molecular FormulaC14H23NO2S2
Molecular Weight301.48 g/mol
Exact Mass301.12
IUPAC Name4-(4-methylsulfonylphenyl)sulfanyl-N-propan-2-ylbutan-1-amine
SMILESCC(C)NCCCCSc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H23NO2S2/c1-12(2)15-10-4-5-11-18-13-6-8-14(9-7-13)19(3,16)17/h6-9,12,15H,4-5,10-11H2,1-3H3
InChIKeySTYPFBNQTJTOBY-UHFFFAOYSA-N
XLogP2.96
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.48
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propan-1-amine
CID 63238895
N-propan-2-yl-3-(4-propan-2-ylphenyl)sulfanylpropan-1-amine
CID 61386053
5-methylsulfanyl-N-[1-(4-methylsulfonylphenyl)ethyl]pentan-1-amine
CID 104926336
4-methylsulfonyl-N-[3-(propan-2-ylamino)propyl]benzenesulfonamide
CID 43606848
methyl 4-(4-methylsulfonylphenyl)sulfanylbutanoate
CID 62403473
N-methyl-1-(4-methylsulfonylphenyl)sulfanylpropan-2-amine
CID 64626576
2-methoxy-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]ethanamine
CID 55174053
N',N'-dimethyl-N-[2-(4-methylsulfonylphenyl)sulfanylethyl]propane-1,3-diamine
CID 63238894
(2R)-1-(4-methylsulfonylphenyl)sulfanylpropan-2-ol
CID 106933378
2-(methylamino)-4-(4-methylsulfonylphenyl)sulfanylbutan-1-ol
CID 64808217
2-amino-2-methyl-6-(4-methylsulfonylphenyl)sulfanylhexanoic acid
CID 63237752
N-[1-(4-methylsulfonylphenyl)ethyl]-3-propan-2-yloxypropan-1-amine
CID 43207436

Frequently Asked Questions

What is the IUPAC name of 4-(4-methylsulfonylphenyl)sulfanyl-N-propan-2-ylbutan-1-amine?
The IUPAC name of 4-(4-methylsulfonylphenyl)sulfanyl-N-propan-2-ylbutan-1-amine (CID 55174437) is 4-(4-methylsulfonylphenyl)sulfanyl-N-propan-2-ylbutan-1-amine.
What is the SMILES notation for 4-(4-methylsulfonylphenyl)sulfanyl-N-propan-2-ylbutan-1-amine?
The canonical SMILES for 4-(4-methylsulfonylphenyl)sulfanyl-N-propan-2-ylbutan-1-amine is CC(C)NCCCCSc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-(4-methylsulfonylphenyl)sulfanyl-N-propan-2-ylbutan-1-amine?
The InChIKey is STYPFBNQTJTOBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO2S2/c1-12(2)15-10-4-5-11-18-13-6-8-14(9-7-13)19(3,16)17/h6-9,12,15H,4-5,10-11H2,1-3H3.
What are the key properties of 4-(4-methylsulfonylphenyl)sulfanyl-N-propan-2-ylbutan-1-amine?
4-(4-methylsulfonylphenyl)sulfanyl-N-propan-2-ylbutan-1-amine has a molecular weight of 301.48 g/mol, XLogP of 2.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylsulfonylphenyl)sulfanyl-N-propan-2-ylbutan-1-amine is sourced from PubChem (CID 55174437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).