(2S)-N-[[(3R)-1,1-dioxothian-3-yl]methyl]-N-methyl-4-methylsulfanylbutan-2-amine

C12H25NO2S2 — CID 124880904

IUPAC(2S)-N-[[(3R)-1,1-dioxothian-3-yl]methyl]-N-methyl-4-methylsulfanylbutan-2-amine
SMILESCSCC[C@H](C)N(C)C[C@H]1CCCS(=O)(=O)C1
InChIInChI=1S/C12H25NO2S2/c1-11(6-7-16-3)13(2)9-12-5-4-8-17(14,15)10-12/h11-12H,4-10H2,1-3H3/t11-,12+/m0/s1
InChIKeyVAOQNVHZUJWKBJ-NWDGAFQWSA-N
MW279.47 g/mol
LogP1.88
Rot. Bonds6

About (2S)-N-[[(3R)-1,1-dioxothian-3-yl]methyl]-N-methyl-4-methylsulfanylbutan-2-amine

(2S)-N-[[(3R)-1,1-dioxothian-3-yl]methyl]-N-methyl-4-methylsulfanylbutan-2-amine (PubChem CID 124880904) has the molecular formula C12H25NO2S2 and a molecular weight of 279.47 g/mol. Its IUPAC name is (2S)-N-[[(3R)-1,1-dioxothian-3-yl]methyl]-N-methyl-4-methylsulfanylbutan-2-amine.

Molecular Properties

Compound Name(2S)-N-[[(3R)-1,1-dioxothian-3-yl]methyl]-N-methyl-4-methylsulfanylbutan-2-amine
PubChem CID124880904
Molecular FormulaC12H25NO2S2
Molecular Weight279.47 g/mol
Exact Mass279.13
IUPAC Name(2S)-N-[[(3R)-1,1-dioxothian-3-yl]methyl]-N-methyl-4-methylsulfanylbutan-2-amine
SMILESCSCC[C@H](C)N(C)C[C@H]1CCCS(=O)(=O)C1
InChIInChI=1S/C12H25NO2S2/c1-11(6-7-16-3)13(2)9-12-5-4-8-17(14,15)10-12/h11-12H,4-10H2,1-3H3/t11-,12+/m0/s1
InChIKeyVAOQNVHZUJWKBJ-NWDGAFQWSA-N
XLogP1.88
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(3R)-1,1-dioxothian-3-yl]methyl]-N-methyl-4-methylsulfanylbutan-2-amine?
The IUPAC name of (2S)-N-[[(3R)-1,1-dioxothian-3-yl]methyl]-N-methyl-4-methylsulfanylbutan-2-amine (CID 124880904) is (2S)-N-[[(3R)-1,1-dioxothian-3-yl]methyl]-N-methyl-4-methylsulfanylbutan-2-amine.
What is the SMILES notation for (2S)-N-[[(3R)-1,1-dioxothian-3-yl]methyl]-N-methyl-4-methylsulfanylbutan-2-amine?
The canonical SMILES for (2S)-N-[[(3R)-1,1-dioxothian-3-yl]methyl]-N-methyl-4-methylsulfanylbutan-2-amine is CSCC[C@H](C)N(C)C[C@H]1CCCS(=O)(=O)C1.
What is the InChIKey of (2S)-N-[[(3R)-1,1-dioxothian-3-yl]methyl]-N-methyl-4-methylsulfanylbutan-2-amine?
The InChIKey is VAOQNVHZUJWKBJ-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H25NO2S2/c1-11(6-7-16-3)13(2)9-12-5-4-8-17(14,15)10-12/h11-12H,4-10H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of (2S)-N-[[(3R)-1,1-dioxothian-3-yl]methyl]-N-methyl-4-methylsulfanylbutan-2-amine?
(2S)-N-[[(3R)-1,1-dioxothian-3-yl]methyl]-N-methyl-4-methylsulfanylbutan-2-amine has a molecular weight of 279.47 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[(3R)-1,1-dioxothian-3-yl]methyl]-N-methyl-4-methylsulfanylbutan-2-amine is sourced from PubChem (CID 124880904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).