4,4-dimethyl-N-(4-methylsulfonylphenyl)thian-3-amine

C14H21NO2S2 — CID 79951504

IUPAC4,4-dimethyl-N-(4-methylsulfonylphenyl)thian-3-amine
SMILESCC1(C)CCSCC1Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H21NO2S2/c1-14(2)8-9-18-10-13(14)15-11-4-6-12(7-5-11)19(3,16)17/h4-7,13,15H,8-10H2,1-3H3
InChIKeyLVLIAYDKMNBVSS-UHFFFAOYSA-N
MW299.46 g/mol
LogP3.03
Rot. Bonds3

About 4,4-dimethyl-N-(4-methylsulfonylphenyl)thian-3-amine

4,4-dimethyl-N-(4-methylsulfonylphenyl)thian-3-amine (PubChem CID 79951504) has the molecular formula C14H21NO2S2 and a molecular weight of 299.46 g/mol. Its IUPAC name is 4,4-dimethyl-N-(4-methylsulfonylphenyl)thian-3-amine.

Molecular Properties

Compound Name4,4-dimethyl-N-(4-methylsulfonylphenyl)thian-3-amine
PubChem CID79951504
Molecular FormulaC14H21NO2S2
Molecular Weight299.46 g/mol
Exact Mass299.10
IUPAC Name4,4-dimethyl-N-(4-methylsulfonylphenyl)thian-3-amine
SMILESCC1(C)CCSCC1Nc1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C14H21NO2S2/c1-14(2)8-9-18-10-13(14)15-11-4-6-12(7-5-11)19(3,16)17/h4-7,13,15H,8-10H2,1-3H3
InChIKeyLVLIAYDKMNBVSS-UHFFFAOYSA-N
XLogP3.03
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.46
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-N-(4-methylsulfonylphenyl)thian-3-amine?
The IUPAC name of 4,4-dimethyl-N-(4-methylsulfonylphenyl)thian-3-amine (CID 79951504) is 4,4-dimethyl-N-(4-methylsulfonylphenyl)thian-3-amine.
What is the SMILES notation for 4,4-dimethyl-N-(4-methylsulfonylphenyl)thian-3-amine?
The canonical SMILES for 4,4-dimethyl-N-(4-methylsulfonylphenyl)thian-3-amine is CC1(C)CCSCC1Nc1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4,4-dimethyl-N-(4-methylsulfonylphenyl)thian-3-amine?
The InChIKey is LVLIAYDKMNBVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2S2/c1-14(2)8-9-18-10-13(14)15-11-4-6-12(7-5-11)19(3,16)17/h4-7,13,15H,8-10H2,1-3H3.
What are the key properties of 4,4-dimethyl-N-(4-methylsulfonylphenyl)thian-3-amine?
4,4-dimethyl-N-(4-methylsulfonylphenyl)thian-3-amine has a molecular weight of 299.46 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-N-(4-methylsulfonylphenyl)thian-3-amine is sourced from PubChem (CID 79951504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).