[5,5-dimethyl-3-(3-methylsulfonylthiomorpholin-4-yl)thian-3-yl]methanamine

C13H26N2O2S3 — CID 79957961

IUPAC[5,5-dimethyl-3-(3-methylsulfonylthiomorpholin-4-yl)thian-3-yl]methanamine
SMILESCC1(C)CSCC(CN)(N2CCSCC2S(C)(=O)=O)C1
InChIInChI=1S/C13H26N2O2S3/c1-12(2)7-13(8-14,10-19-9-12)15-4-5-18-6-11(15)20(3,16)17/h11H,4-10,14H2,1-3H3
InChIKeyKLEWYHIIQNVXMW-UHFFFAOYSA-N
MW338.56 g/mol
LogP1.27
Rot. Bonds3

About [5,5-dimethyl-3-(3-methylsulfonylthiomorpholin-4-yl)thian-3-yl]methanamine

[5,5-dimethyl-3-(3-methylsulfonylthiomorpholin-4-yl)thian-3-yl]methanamine (PubChem CID 79957961) has the molecular formula C13H26N2O2S3 and a molecular weight of 338.56 g/mol. Its IUPAC name is [5,5-dimethyl-3-(3-methylsulfonylthiomorpholin-4-yl)thian-3-yl]methanamine.

Molecular Properties

Compound Name[5,5-dimethyl-3-(3-methylsulfonylthiomorpholin-4-yl)thian-3-yl]methanamine
PubChem CID79957961
Molecular FormulaC13H26N2O2S3
Molecular Weight338.56 g/mol
Exact Mass338.12
IUPAC Name[5,5-dimethyl-3-(3-methylsulfonylthiomorpholin-4-yl)thian-3-yl]methanamine
SMILESCC1(C)CSCC(CN)(N2CCSCC2S(C)(=O)=O)C1
InChIInChI=1S/C13H26N2O2S3/c1-12(2)7-13(8-14,10-19-9-12)15-4-5-18-6-11(15)20(3,16)17/h11H,4-10,14H2,1-3H3
InChIKeyKLEWYHIIQNVXMW-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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Frequently Asked Questions

What is the IUPAC name of [5,5-dimethyl-3-(3-methylsulfonylthiomorpholin-4-yl)thian-3-yl]methanamine?
The IUPAC name of [5,5-dimethyl-3-(3-methylsulfonylthiomorpholin-4-yl)thian-3-yl]methanamine (CID 79957961) is [5,5-dimethyl-3-(3-methylsulfonylthiomorpholin-4-yl)thian-3-yl]methanamine.
What is the SMILES notation for [5,5-dimethyl-3-(3-methylsulfonylthiomorpholin-4-yl)thian-3-yl]methanamine?
The canonical SMILES for [5,5-dimethyl-3-(3-methylsulfonylthiomorpholin-4-yl)thian-3-yl]methanamine is CC1(C)CSCC(CN)(N2CCSCC2S(C)(=O)=O)C1.
What is the InChIKey of [5,5-dimethyl-3-(3-methylsulfonylthiomorpholin-4-yl)thian-3-yl]methanamine?
The InChIKey is KLEWYHIIQNVXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2S3/c1-12(2)7-13(8-14,10-19-9-12)15-4-5-18-6-11(15)20(3,16)17/h11H,4-10,14H2,1-3H3.
What are the key properties of [5,5-dimethyl-3-(3-methylsulfonylthiomorpholin-4-yl)thian-3-yl]methanamine?
[5,5-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 [5,5-dimethyl-3-(3-methylsulfonylthiomorpholin-4-yl)thian-3-yl]methanamine is sourced from PubChem (CID 79957961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).