[(1S,2R)-2-(3-bromophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone

C15H18BrNOS — CID 95151146

IUPAC[(1S,2R)-2-(3-bromophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone
SMILESO=C([C@H]1C[C@H]1c1cccc(Br)c1)N1CCCSCC1
InChIInChI=1S/C15H18BrNOS/c16-12-4-1-3-11(9-12)13-10-14(13)15(18)17-5-2-7-19-8-6-17/h1,3-4,9,13-14H,2,5-8,10H2/t13-,14-/m0/s1
InChIKeySSWWYKJLJUNLCI-KBPBESRZSA-N
MW340.29 g/mol
LogP3.52
Rot. Bonds2

About [(1S,2R)-2-(3-bromophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone

[(1S,2R)-2-(3-bromophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone (PubChem CID 95151146) has the molecular formula C15H18BrNOS and a molecular weight of 340.29 g/mol. Its IUPAC name is [(1S,2R)-2-(3-bromophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name[(1S,2R)-2-(3-bromophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone
PubChem CID95151146
Molecular FormulaC15H18BrNOS
Molecular Weight340.29 g/mol
Exact Mass339.03
IUPAC Name[(1S,2R)-2-(3-bromophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone
SMILESO=C([C@H]1C[C@H]1c1cccc(Br)c1)N1CCCSCC1
InChIInChI=1S/C15H18BrNOS/c16-12-4-1-3-11(9-12)13-10-14(13)15(18)17-5-2-7-19-8-6-17/h1,3-4,9,13-14H,2,5-8,10H2/t13-,14-/m0/s1
InChIKeySSWWYKJLJUNLCI-KBPBESRZSA-N
XLogP3.52
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(1R,2R)-2-(3-chlorophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone
CID 52910524
[2-(3-bromophenyl)cyclopropyl]-(1,4-diazepan-1-yl)methanone;hydrochloride
CID 119418098
1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylic acid
CID 119166076
(3R)-1-[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-3-carboxylic acid
CID 125148642
2-azaspiro[3.5]nonan-2-yl-[(1R,2R)-2-(3-bromophenyl)cyclopropyl]methanone
CID 97347624
methyl 1-[2-(3-bromophenyl)cyclopropanecarbonyl]piperidine-4-carboxylate
CID 47087641
[(1R,2R)-2-(2,3-dichlorophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone
CID 97315628
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-[(1R,2R)-2-(3-bromophenyl)cyclopropyl]methanone
CID 124778448
[(1S,2S)-2-(4-bromophenyl)cyclopropyl]-pyrrolidin-1-ylmethanone
CID 66796086
[(1R,2R)-2-(3-bromophenyl)cyclopropyl]-[(3S)-3-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 124779684
4-(3-bromophenyl)thiolane-3-carboxylic acid
CID 84814033
(3S)-4-[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]morpholine-3-carboxylic acid
CID 125154079

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-(3-bromophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone?
The IUPAC name of [(1S,2R)-2-(3-bromophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone (CID 95151146) is [(1S,2R)-2-(3-bromophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for [(1S,2R)-2-(3-bromophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone?
The canonical SMILES for [(1S,2R)-2-(3-bromophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone is O=C([C@H]1C[C@H]1c1cccc(Br)c1)N1CCCSCC1.
What is the InChIKey of [(1S,2R)-2-(3-bromophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone?
The InChIKey is SSWWYKJLJUNLCI-KBPBESRZSA-N. The full InChI is InChI=1S/C15H18BrNOS/c16-12-4-1-3-11(9-12)13-10-14(13)15(18)17-5-2-7-19-8-6-17/h1,3-4,9,13-14H,2,5-8,10H2/t13-,14-/m0/s1.
What are the key properties of [(1S,2R)-2-(3-bromophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone?
[(1S,2R)-2-(3-bromophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone has a molecular weight of 340.29 g/mol, XLogP of 3.52, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-(3-bromophenyl)cyclopropyl]-(1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 95151146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).