[4,4-dimethyl-3-(3-methylsulfonylthiomorpholin-4-yl)thian-3-yl]methanamine

C13H26N2O2S3 — CID 79948822

IUPAC[4,4-dimethyl-3-(3-methylsulfonylthiomorpholin-4-yl)thian-3-yl]methanamine
SMILESCC1(C)CCSCC1(CN)N1CCSCC1S(C)(=O)=O
InChIInChI=1S/C13H26N2O2S3/c1-12(2)4-6-19-10-13(12,9-14)15-5-7-18-8-11(15)20(3,16)17/h11H,4-10,14H2,1-3H3
InChIKeyKVLGJFGBUFPYCN-UHFFFAOYSA-N
MW338.56 g/mol
LogP1.27
Rot. Bonds3

About [4,4-dimethyl-3-(3-methylsulfonylthiomorpholin-4-yl)thian-3-yl]methanamine

[4,4-dimethyl-3-(3-methylsulfonylthiomorpholin-4-yl)thian-3-yl]methanamine (PubChem CID 79948822) has the molecular formula C13H26N2O2S3 and a molecular weight of 338.56 g/mol. Its IUPAC name is [4,4-dimethyl-3-(3-methylsulfonylthiomorpholin-4-yl)thian-3-yl]methanamine.

Molecular Properties

Compound Name[4,4-dimethyl-3-(3-methylsulfonylthiomorpholin-4-yl)thian-3-yl]methanamine
PubChem CID79948822
Molecular FormulaC13H26N2O2S3
Molecular Weight338.56 g/mol
Exact Mass338.12
IUPAC Name[4,4-dimethyl-3-(3-methylsulfonylthiomorpholin-4-yl)thian-3-yl]methanamine
SMILESCC1(C)CCSCC1(CN)N1CCSCC1S(C)(=O)=O
InChIInChI=1S/C13H26N2O2S3/c1-12(2)4-6-19-10-13(12,9-14)15-5-7-18-8-11(15)20(3,16)17/h11H,4-10,14H2,1-3H3
InChIKeyKVLGJFGBUFPYCN-UHFFFAOYSA-N
XLogP1.27
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.56
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(3-methylsulfonylthiomorpholin-4-yl)cyclopropyl]methanamine
CID 106661306
[1-methyl-4-(3-methylsulfonylthiomorpholin-4-yl)piperidin-4-yl]methanamine
CID 66384302
[5,5-dimethyl-3-(3-methylsulfonylthiomorpholin-4-yl)thian-3-yl]methanamine
CID 79957961
[2,4,4-trimethyl-1-(3-methylsulfonylthiomorpholin-4-yl)cyclopentyl]methanamine
CID 106663210
[4-methyl-1-(3-methylsulfonylthiomorpholin-4-yl)cycloheptyl]methanamine
CID 66384310
[3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-4,4-dimethylthian-3-yl]methanamine
CID 102725709
(4,4-dimethyl-3-morpholin-4-ylthian-3-yl)methanamine
CID 79948892
4-methyl-2-(3-methylsulfonylthiomorpholin-4-yl)pentan-1-amine
CID 66382570
[4,4-dimethyl-3-(4-propylpiperazin-1-yl)thian-3-yl]methanamine
CID 79948632
[1-(aminomethyl)cyclohexyl]-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 115437991
[1-(aminomethyl)cycloheptyl]-(3-methylsulfonylthiomorpholin-4-yl)methanone
CID 115444203
2-[1-(aminomethyl)cyclobutyl]-1-(3-methylsulfonylthiomorpholin-4-yl)ethanone
CID 81168313

Frequently Asked Questions

What is the IUPAC name of [4,4-dimethyl-3-(3-methylsulfonylthiomorpholin-4-yl)thian-3-yl]methanamine?
The IUPAC name of [4,4-dimethyl-3-(3-methylsulfonylthiomorpholin-4-yl)thian-3-yl]methanamine (CID 79948822) is [4,4-dimethyl-3-(3-methylsulfonylthiomorpholin-4-yl)thian-3-yl]methanamine.
What is the SMILES notation for [4,4-dimethyl-3-(3-methylsulfonylthiomorpholin-4-yl)thian-3-yl]methanamine?
The canonical SMILES for [4,4-dimethyl-3-(3-methylsulfonylthiomorpholin-4-yl)thian-3-yl]methanamine is CC1(C)CCSCC1(CN)N1CCSCC1S(C)(=O)=O.
What is the InChIKey of [4,4-dimethyl-3-(3-methylsulfonylthiomorpholin-4-yl)thian-3-yl]methanamine?
The InChIKey is KVLGJFGBUFPYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S3/c1-12(2)4-6-19-10-13(12,9-14)15-5-7-18-8-11(15)20(3,16)17/h11H,4-10,14H2,1-3H3.
What are the key properties of [4,4-dimethyl-3-(3-methylsulfonylthiomorpholin-4-yl)thian-3-yl]methanamine?
[4,4-dimethyl-3-(3-methylsulfonylthiomorpholin-4-yl)thian-3-yl]methanamine has a molecular weight of 338.56 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,4-dimethyl-3-(3-methylsulfonylthiomorpholin-4-yl)thian-3-yl]methanamine is sourced from PubChem (CID 79948822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).