(7R)-4-acetyl-7-(methylamino)-1,2,5-dithiazocan-6-one

C8H14N2O2S2 — CID 170206772

IUPAC(7R)-4-acetyl-7-(methylamino)-1,2,5-dithiazocan-6-one
SMILESCN[C@H]1CSSCC(C(C)=O)NC1=O
InChIInChI=1S/C8H14N2O2S2/c1-5(11)6-3-13-14-4-7(9-2)8(12)10-6/h6-7,9H,3-4H2,1-2H3,(H,10,12)/t6?,7-/m0/s1
InChIKeyAJESLDKPSYRIPP-MLWJPKLSSA-N
MW234.35 g/mol
LogP0.04
Rot. Bonds2

About (7R)-4-acetyl-7-(methylamino)-1,2,5-dithiazocan-6-one

(7R)-4-acetyl-7-(methylamino)-1,2,5-dithiazocan-6-one (PubChem CID 170206772) has the molecular formula C8H14N2O2S2 and a molecular weight of 234.35 g/mol. Its IUPAC name is (7R)-4-acetyl-7-(methylamino)-1,2,5-dithiazocan-6-one.

Molecular Properties

Compound Name(7R)-4-acetyl-7-(methylamino)-1,2,5-dithiazocan-6-one
PubChem CID170206772
Molecular FormulaC8H14N2O2S2
Molecular Weight234.35 g/mol
Exact Mass234.05
IUPAC Name(7R)-4-acetyl-7-(methylamino)-1,2,5-dithiazocan-6-one
SMILESCN[C@H]1CSSCC(C(C)=O)NC1=O
InChIInChI=1S/C8H14N2O2S2/c1-5(11)6-3-13-14-4-7(9-2)8(12)10-6/h6-7,9H,3-4H2,1-2H3,(H,10,12)/t6?,7-/m0/s1
InChIKeyAJESLDKPSYRIPP-MLWJPKLSSA-N
XLogP0.04
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-acetamido-3-sulfanyl-N-(2-sulfanylethyl)propanamide
CID 516570
(2R)-2-[(2-aminoacetyl)amino]-N-[2-[2-[[(2S)-2-[(2-aminoacetyl)amino]propanoyl]amino]ethyldisulfanyl]ethyl]propanamide
CID 3088295
(2R)-2-amino-N-[2-[2-[2-[[2-[[(2S)-2-aminopropanoyl]amino]acetyl]amino]ethyldisulfanyl]ethylamino]-2-oxoethyl]propanamide
CID 44333018
Ac-Cys-NHMe
CID 11949287
N,N'-diacetyl-l-cystine bis-(methylamide)
CID 21125998
Alanyl-cysteine amide
CID 129662566
(2S)-2-amino-N-[2-[2-[[(2S)-2-aminopropanoyl]amino]ethyldisulfanyl]ethyl]propanamide
CID 18631474
2-acetamido-N-methyl-3-sulfanylpropanamide
CID 14379809
2-[(2-Acetamido-3-sulfanylpropanoyl)amino]-3-sulfanylpropanamide
CID 23104749
(2R)-2-[[(2S)-2-sulfanylpropanoyl]amino]propanamide
CID 11788589
2-Acetamido-3,3-bis(sulfanyl)propanamide
CID 139245338
S-methyl 2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]ethanethioate
CID 162404932

Frequently Asked Questions

What is the IUPAC name of (7R)-4-acetyl-7-(methylamino)-1,2,5-dithiazocan-6-one?
The IUPAC name of (7R)-4-acetyl-7-(methylamino)-1,2,5-dithiazocan-6-one (CID 170206772) is (7R)-4-acetyl-7-(methylamino)-1,2,5-dithiazocan-6-one.
What is the SMILES notation for (7R)-4-acetyl-7-(methylamino)-1,2,5-dithiazocan-6-one?
The canonical SMILES for (7R)-4-acetyl-7-(methylamino)-1,2,5-dithiazocan-6-one is CN[C@H]1CSSCC(C(C)=O)NC1=O.
What is the InChIKey of (7R)-4-acetyl-7-(methylamino)-1,2,5-dithiazocan-6-one?
The InChIKey is AJESLDKPSYRIPP-MLWJPKLSSA-N. The full InChI is InChI=1S/C8H14N2O2S2/c1-5(11)6-3-13-14-4-7(9-2)8(12)10-6/h6-7,9H,3-4H2,1-2H3,(H,10,12)/t6?,7-/m0/s1.
What are the key properties of (7R)-4-acetyl-7-(methylamino)-1,2,5-dithiazocan-6-one?
(7R)-4-acetyl-7-(methylamino)-1,2,5-dithiazocan-6-one has a molecular weight of 234.35 g/mol, XLogP of 0.04, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-4-acetyl-7-(methylamino)-1,2,5-dithiazocan-6-one is sourced from PubChem (CID 170206772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).