(3-bromo-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone

C12H13BrClNOS — CID 103995516

IUPAC(3-bromo-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone
SMILESO=C(c1cccc(Br)c1Cl)N1CCCSCC1
InChIInChI=1S/C12H13BrClNOS/c13-10-4-1-3-9(11(10)14)12(16)15-5-2-7-17-8-6-15/h1,3-4H,2,5-8H2
InChIKeyOZUFDDUPNYUSLC-UHFFFAOYSA-N
MW334.67 g/mol
LogP3.68
Rot. Bonds1

About (3-bromo-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone

(3-bromo-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone (PubChem CID 103995516) has the molecular formula C12H13BrClNOS and a molecular weight of 334.67 g/mol. Its IUPAC name is (3-bromo-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone.

Molecular Properties

Compound Name(3-bromo-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone
PubChem CID103995516
Molecular FormulaC12H13BrClNOS
Molecular Weight334.67 g/mol
Exact Mass332.96
IUPAC Name(3-bromo-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone
SMILESO=C(c1cccc(Br)c1Cl)N1CCCSCC1
InChIInChI=1S/C12H13BrClNOS/c13-10-4-1-3-9(11(10)14)12(16)15-5-2-7-17-8-6-15/h1,3-4H,2,5-8H2
InChIKeyOZUFDDUPNYUSLC-UHFFFAOYSA-N
XLogP3.68
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.67
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3-amino-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone
CID 112575733
2-(1,4-thiazepane-4-carbonyl)benzoic acid
CID 61419510
(3-bromo-2-chlorophenyl)-(4-methylazepan-1-yl)methanone
CID 103989224
(3-bromo-2-chlorophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 103993791
(2-chlorophenyl)-thiomorpholin-4-ylmethanone
CID 2804981
(3-bromo-2-chlorophenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 103994515
(2-amino-6-chlorophenyl)-(1,4-thiazepan-4-yl)methanone
CID 63660206
ethyl 4-(3-bromo-2-chlorobenzoyl)piperazine-1-carboxylate
CID 103975216
(5-bromo-2-hydroxyphenyl)-(1,4-thiazepan-4-yl)methanone
CID 75417387
(4-bromo-3-hydroxyphenyl)-(1,4-thiazepan-4-yl)methanone
CID 113342626
(3-bromo-2-chlorophenyl)-[4-(1-chloroethyl)piperidin-1-yl]methanone
CID 106838783
(3-bromo-2-chlorophenyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 113362425

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone?
The IUPAC name of (3-bromo-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone (CID 103995516) is (3-bromo-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone.
What is the SMILES notation for (3-bromo-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone?
The canonical SMILES for (3-bromo-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone is O=C(c1cccc(Br)c1Cl)N1CCCSCC1.
What is the InChIKey of (3-bromo-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone?
The InChIKey is OZUFDDUPNYUSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrClNOS/c13-10-4-1-3-9(11(10)14)12(16)15-5-2-7-17-8-6-15/h1,3-4H,2,5-8H2.
What are the key properties of (3-bromo-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone?
(3-bromo-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone has a molecular weight of 334.67 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-chlorophenyl)-(1,4-thiazepan-4-yl)methanone is sourced from PubChem (CID 103995516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).