2-bromo-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one

C9H16BrNOS — CID 130834705

IUPAC2-bromo-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one
SMILESCC1CSCCN(C(=O)C(C)Br)C1
InChIInChI=1S/C9H16BrNOS/c1-7-5-11(3-4-13-6-7)9(12)8(2)10/h7-8H,3-6H2,1-2H3
InChIKeySYVBZYALRWVUBO-UHFFFAOYSA-N
MW266.20 g/mol
LogP1.98
Rot. Bonds1

About 2-bromo-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one

2-bromo-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one (PubChem CID 130834705) has the molecular formula C9H16BrNOS and a molecular weight of 266.20 g/mol. Its IUPAC name is 2-bromo-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one.

Molecular Properties

Compound Name2-bromo-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one
PubChem CID130834705
Molecular FormulaC9H16BrNOS
Molecular Weight266.20 g/mol
Exact Mass265.01
IUPAC Name2-bromo-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one
SMILESCC1CSCCN(C(=O)C(C)Br)C1
InChIInChI=1S/C9H16BrNOS/c1-7-5-11(3-4-13-6-7)9(12)8(2)10/h7-8H,3-6H2,1-2H3
InChIKeySYVBZYALRWVUBO-UHFFFAOYSA-N
XLogP1.98
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.20
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-methyl-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one
CID 130933624
N,6-dimethyl-1,4-thiazepane-4-carboxamide
CID 130670870
3-chloro-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one
CID 131071380
(2S)-2-bromo-1-[(2R,6R)-2,6-dimethylmorpholin-4-yl]propan-1-one
CID 124552619
2-bromo-1-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)propan-1-one
CID 107905419
2-bromo-1-(2,2-dimethylthiomorpholin-4-yl)propan-1-one
CID 107905824
2-cyclopropyl-2-(6-methyl-1,4-thiazepan-4-yl)acetic acid
CID 131114883
3-methyl-1-(3-methylthiomorpholin-4-yl)-2-sulfanylbutan-1-one
CID 107030389
2-bromo-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propan-1-one
CID 107905215
2-bromo-1-(3-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 107904621
2-chloro-1-(2-methylthiomorpholin-4-yl)propan-1-one
CID 115879882
2-bromo-1-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]propan-1-one
CID 107905567

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one?
The IUPAC name of 2-bromo-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one (CID 130834705) is 2-bromo-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one.
What is the SMILES notation for 2-bromo-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one?
The canonical SMILES for 2-bromo-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one is CC1CSCCN(C(=O)C(C)Br)C1.
What is the InChIKey of 2-bromo-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one?
The InChIKey is SYVBZYALRWVUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNOS/c1-7-5-11(3-4-13-6-7)9(12)8(2)10/h7-8H,3-6H2,1-2H3.
What are the key properties of 2-bromo-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one?
2-bromo-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one has a molecular weight of 266.20 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(6-methyl-1,4-thiazepan-4-yl)propan-1-one is sourced from PubChem (CID 130834705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).