(5-bromo-2-hydroxyphenyl)-(1,4-thiazepan-4-yl)methanone

C12H14BrNO2S — CID 75417387

IUPAC(5-bromo-2-hydroxyphenyl)-(1,4-thiazepan-4-yl)methanone
SMILESO=C(c1cc(Br)ccc1O)N1CCCSCC1
InChIInChI=1S/C12H14BrNO2S/c13-9-2-3-11(15)10(8-9)12(16)14-4-1-6-17-7-5-14/h2-3,8,15H,1,4-7H2
InChIKeyIXFFOFOOWMAUTQ-UHFFFAOYSA-N
MW316.22 g/mol
LogP2.73
Rot. Bonds1

About (5-bromo-2-hydroxyphenyl)-(1,4-thiazepan-4-yl)methanone

(5-bromo-2-hydroxyphenyl)-(1,4-thiazepan-4-yl)methanone (PubChem CID 75417387) has the molecular formula C12H14BrNO2S and a molecular weight of 316.22 g/mol. Its IUPAC name is (5-bromo-2-hydroxyphenyl)-(1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(5-bromo-2-hydroxyphenyl)-(1,4-thiazepan-4-yl)methanone
PubChem CID75417387
Molecular FormulaC12H14BrNO2S
Molecular Weight316.22 g/mol
Exact Mass314.99
IUPAC Name(5-bromo-2-hydroxyphenyl)-(1,4-thiazepan-4-yl)methanone
SMILESO=C(c1cc(Br)ccc1O)N1CCCSCC1
InChIInChI=1S/C12H14BrNO2S/c13-9-2-3-11(15)10(8-9)12(16)14-4-1-6-17-7-5-14/h2-3,8,15H,1,4-7H2
InChIKeyIXFFOFOOWMAUTQ-UHFFFAOYSA-N
XLogP2.73
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.22
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-amino-4-bromophenyl)-(1,4-thiazepan-4-yl)methanone
CID 79722119
(4-bromo-3-hydroxyphenyl)-(1,4-thiazepan-4-yl)methanone
CID 113342626
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-bromo-2-hydroxyphenyl)methanone
CID 107730346
(4-bromo-2-hydroxyphenyl)-piperidin-1-ylmethanone
CID 47080583
(5-bromo-2-hydroxyphenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 17452341
[4-bromo-2-(difluoromethyl)phenyl]-thiomorpholin-4-ylmethanone
CID 125474315
2-(1,4-thiazepane-4-carbonyl)benzoic acid
CID 61419510
(3-bromo-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone
CID 103995516
azocan-1-yl-(5-bromo-2-chlorophenyl)methanone
CID 17167181
(5-bromo-2-hydroxyphenyl)-[4-(1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 41433639
(5-bromo-2-hydroxyphenyl)-(4-butan-2-ylpiperazin-1-yl)methanone
CID 107729738
1-(5-bromo-2-hydroxybenzoyl)-N-methylpiperidine-4-carboxamide
CID 47142739

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-hydroxyphenyl)-(1,4-thiazepan-4-yl)methanone?
The IUPAC name of (5-bromo-2-hydroxyphenyl)-(1,4-thiazepan-4-yl)methanone (CID 75417387) is (5-bromo-2-hydroxyphenyl)-(1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (5-bromo-2-hydroxyphenyl)-(1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (5-bromo-2-hydroxyphenyl)-(1,4-thiazepan-4-yl)methanone is O=C(c1cc(Br)ccc1O)N1CCCSCC1.
What is the InChIKey of (5-bromo-2-hydroxyphenyl)-(1,4-thiazepan-4-yl)methanone?
The InChIKey is IXFFOFOOWMAUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2S/c13-9-2-3-11(15)10(8-9)12(16)14-4-1-6-17-7-5-14/h2-3,8,15H,1,4-7H2.
What are the key properties of (5-bromo-2-hydroxyphenyl)-(1,4-thiazepan-4-yl)methanone?
(5-bromo-2-hydroxyphenyl)-(1,4-thiazepan-4-yl)methanone has a molecular weight of 316.22 g/mol, XLogP of 2.73, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-hydroxyphenyl)-(1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 75417387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).