(3R)-3-methyl-3-(methylamino)-4-sulfanylpent-4-en-2-one

C7H13NOS — CID 129214100

IUPAC(3R)-3-methyl-3-(methylamino)-4-sulfanylpent-4-en-2-one
SMILESC=C(S)[C@](C)(NC)C(C)=O
InChIInChI=1S/C7H13NOS/c1-5(9)7(3,8-4)6(2)10/h8,10H,2H2,1,3-4H3/t7-/m1/s1
InChIKeyHQJINQVLLLVRPH-SSDOTTSWSA-N
MW159.25 g/mol
LogP1.00
Rot. Bonds3

About (3R)-3-methyl-3-(methylamino)-4-sulfanylpent-4-en-2-one

(3R)-3-methyl-3-(methylamino)-4-sulfanylpent-4-en-2-one (PubChem CID 129214100) has the molecular formula C7H13NOS and a molecular weight of 159.25 g/mol. Its IUPAC name is (3R)-3-methyl-3-(methylamino)-4-sulfanylpent-4-en-2-one.

Molecular Properties

Compound Name(3R)-3-methyl-3-(methylamino)-4-sulfanylpent-4-en-2-one
PubChem CID129214100
Molecular FormulaC7H13NOS
Molecular Weight159.25 g/mol
Exact Mass159.07
IUPAC Name(3R)-3-methyl-3-(methylamino)-4-sulfanylpent-4-en-2-one
SMILESC=C(S)[C@](C)(NC)C(C)=O
InChIInChI=1S/C7H13NOS/c1-5(9)7(3,8-4)6(2)10/h8,10H,2H2,1,3-4H3/t7-/m1/s1
InChIKeyHQJINQVLLLVRPH-SSDOTTSWSA-N
XLogP1.00
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-3-(methylamino)-4-sulfanylpent-4-en-2-one?
The IUPAC name of (3R)-3-methyl-3-(methylamino)-4-sulfanylpent-4-en-2-one (CID 129214100) is (3R)-3-methyl-3-(methylamino)-4-sulfanylpent-4-en-2-one.
What is the SMILES notation for (3R)-3-methyl-3-(methylamino)-4-sulfanylpent-4-en-2-one?
The canonical SMILES for (3R)-3-methyl-3-(methylamino)-4-sulfanylpent-4-en-2-one is C=C(S)[C@](C)(NC)C(C)=O.
What is the InChIKey of (3R)-3-methyl-3-(methylamino)-4-sulfanylpent-4-en-2-one?
The InChIKey is HQJINQVLLLVRPH-SSDOTTSWSA-N. The full InChI is InChI=1S/C7H13NOS/c1-5(9)7(3,8-4)6(2)10/h8,10H,2H2,1,3-4H3/t7-/m1/s1.
What are the key properties of (3R)-3-methyl-3-(methylamino)-4-sulfanylpent-4-en-2-one?
(3R)-3-methyl-3-(methylamino)-4-sulfanylpent-4-en-2-one has a molecular weight of 159.25 g/mol, XLogP of 1.00, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-3-(methylamino)-4-sulfanylpent-4-en-2-one is sourced from PubChem (CID 129214100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).