(4-bromo-3-hydroxyphenyl)-(1,4-thiazepan-4-yl)methanone

C12H14BrNO2S — CID 113342626

IUPAC(4-bromo-3-hydroxyphenyl)-(1,4-thiazepan-4-yl)methanone
SMILESO=C(c1ccc(Br)c(O)c1)N1CCCSCC1
InChIInChI=1S/C12H14BrNO2S/c13-10-3-2-9(8-11(10)15)12(16)14-4-1-6-17-7-5-14/h2-3,8,15H,1,4-7H2
InChIKeyVVDXEQOGPYITCK-UHFFFAOYSA-N
MW316.22 g/mol
LogP2.73
Rot. Bonds1

About (4-bromo-3-hydroxyphenyl)-(1,4-thiazepan-4-yl)methanone

(4-bromo-3-hydroxyphenyl)-(1,4-thiazepan-4-yl)methanone (PubChem CID 113342626) has the molecular formula C12H14BrNO2S and a molecular weight of 316.22 g/mol. Its IUPAC name is (4-bromo-3-hydroxyphenyl)-(1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(4-bromo-3-hydroxyphenyl)-(1,4-thiazepan-4-yl)methanone
PubChem CID113342626
Molecular FormulaC12H14BrNO2S
Molecular Weight316.22 g/mol
Exact Mass314.99
IUPAC Name(4-bromo-3-hydroxyphenyl)-(1,4-thiazepan-4-yl)methanone
SMILESO=C(c1ccc(Br)c(O)c1)N1CCCSCC1
InChIInChI=1S/C12H14BrNO2S/c13-10-3-2-9(8-11(10)15)12(16)14-4-1-6-17-7-5-14/h2-3,8,15H,1,4-7H2
InChIKeyVVDXEQOGPYITCK-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

(4-bromo-3-chlorophenyl)-thiomorpholin-4-ylmethanone
CID 80979556
(5-bromo-2-hydroxyphenyl)-(1,4-thiazepan-4-yl)methanone
CID 75417387
[3-bromo-4-(trifluoromethyl)phenyl]-thiomorpholin-4-ylmethanone
CID 176508144
(3-hydroxy-4-nitrophenyl)-thiomorpholin-4-ylmethanone
CID 113225086
(3-bromo-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone
CID 103995516
(3-hydroxy-4-iodophenyl)-pyrrolidin-1-ylmethanone
CID 104627285
(4-bromo-3-hydroxyphenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107470874
azocan-1-yl-(4-bromo-3-chlorophenyl)methanone
CID 80979397
(2-amino-4-bromophenyl)-(1,4-thiazepan-4-yl)methanone
CID 79722119
(4-amino-3-bromophenyl)-pyrrolidin-1-ylmethanone
CID 54850336
[4-bromo-3-(trifluoromethyl)phenyl]-piperidin-1-ylmethanone
CID 81425967
(4-bromo-3-hydroxyphenyl)-(4-tert-butyl-3,6-dihydro-2H-pyridin-1-yl)methanone
CID 103874697

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-hydroxyphenyl)-(1,4-thiazepan-4-yl)methanone?
The IUPAC name of (4-bromo-3-hydroxyphenyl)-(1,4-thiazepan-4-yl)methanone (CID 113342626) is (4-bromo-3-hydroxyphenyl)-(1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (4-bromo-3-hydroxyphenyl)-(1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (4-bromo-3-hydroxyphenyl)-(1,4-thiazepan-4-yl)methanone is O=C(c1ccc(Br)c(O)c1)N1CCCSCC1.
What is the InChIKey of (4-bromo-3-hydroxyphenyl)-(1,4-thiazepan-4-yl)methanone?
The InChIKey is VVDXEQOGPYITCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2S/c13-10-3-2-9(8-11(10)15)12(16)14-4-1-6-17-7-5-14/h2-3,8,15H,1,4-7H2.
What are the key properties of (4-bromo-3-hydroxyphenyl)-(1,4-thiazepan-4-yl)methanone?
(4-bromo-3-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 (4-bromo-3-hydroxyphenyl)-(1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 113342626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).