(3S)-8-bromo-3-methyl-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one;sulfane

C9H13BrN2OS — CID 167587065

IUPAC(3S)-8-bromo-3-methyl-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one;sulfane
SMILESC[C@H]1CCn2cc(Br)cc2C(=O)N1.S
InChIInChI=1S/C9H11BrN2O.H2S/c1-6-2-3-12-5-7(10)4-8(12)9(13)11-6;/h4-6H,2-3H2,1H3,(H,11,13);1H2/t6-;/m0./s1
InChIKeyHYAUPTRWNQKMKE-RGMNGODLSA-N
MW277.19 g/mol
LogP1.89
Rot. Bonds

About (3S)-8-bromo-3-methyl-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one;sulfane

(3S)-8-bromo-3-methyl-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one;sulfane (PubChem CID 167587065) has the molecular formula C9H13BrN2OS and a molecular weight of 277.19 g/mol. Its IUPAC name is (3S)-8-bromo-3-methyl-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one;sulfane.

Molecular Properties

Compound Name(3S)-8-bromo-3-methyl-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one;sulfane
PubChem CID167587065
Molecular FormulaC9H13BrN2OS
Molecular Weight277.19 g/mol
Exact Mass275.99
IUPAC Name(3S)-8-bromo-3-methyl-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one;sulfane
SMILESC[C@H]1CCn2cc(Br)cc2C(=O)N1.S
InChIInChI=1S/C9H11BrN2O.H2S/c1-6-2-3-12-5-7(10)4-8(12)9(13)11-6;/h4-6H,2-3H2,1H3,(H,11,13);1H2/t6-;/m0./s1
InChIKeyHYAUPTRWNQKMKE-RGMNGODLSA-N
XLogP1.89
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.19
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-6-bromo-3-(methoxymethyl)-2,3-dihydropyrrolo[1,2-c]imidazol-1-one
CID 146270260
2,7-dimethyl-6,7-dihydro-5H-indolizin-8-one
CID 123332519
(6S)-6-methyl-6,7-dihydro-5H-pyrazolo[1,5-a]pyrazin-4-one
CID 125452787
methyl 6-bromo-2,3-dihydro-1H-pyrrolizine-1-carboxylate
CID 12795079
8-bromo-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 70654802
(3S)-8-bromo-3-methyl-1,2,3,4-tetrahydro-1,4-benzodiazepin-5-one
CID 70654800
1-(3,5-dibromophenyl)-5-methyl-1,4-diazepane
CID 165455601
3,4-dihydro-2H-pyrido[1,2-a]pyrazine-1,8-dione
CID 764959
4-(4-bromophenyl)-3-(2-hydroxyethyl)-7-methyl-1,4-diazepan-2-one
CID 84608114
6-bromo-8-methoxy-3-methyl-3,4-dihydro-2H-isoquinolin-1-one
CID 178067523
5-bromo-1-cyclopropyl-3-methylpyridin-2-one
CID 118022249
7-methyl-2-(trifluoromethyl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyrimidine
CID 136710023

Frequently Asked Questions

What is the IUPAC name of (3S)-8-bromo-3-methyl-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one;sulfane?
The IUPAC name of (3S)-8-bromo-3-methyl-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one;sulfane (CID 167587065) is (3S)-8-bromo-3-methyl-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one;sulfane.
What is the SMILES notation for (3S)-8-bromo-3-methyl-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one;sulfane?
The canonical SMILES for (3S)-8-bromo-3-methyl-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one;sulfane is C[C@H]1CCn2cc(Br)cc2C(=O)N1.S.
What is the InChIKey of (3S)-8-bromo-3-methyl-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one;sulfane?
The InChIKey is HYAUPTRWNQKMKE-RGMNGODLSA-N. The full InChI is InChI=1S/C9H11BrN2O.H2S/c1-6-2-3-12-5-7(10)4-8(12)9(13)11-6;/h4-6H,2-3H2,1H3,(H,11,13);1H2/t6-;/m0./s1.
What are the key properties of (3S)-8-bromo-3-methyl-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one;sulfane?
(3S)-8-bromo-3-methyl-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one;sulfane has a molecular weight of 277.19 g/mol, XLogP of 1.89, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-bromo-3-methyl-2,3,4,5-tetrahydropyrrolo[1,2-a][1,4]diazepin-1-one;sulfane is sourced from PubChem (CID 167587065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).