3-bromo-1-(3-methylsulfanylpiperidin-1-yl)prop-2-yn-1-one

C9H12BrNOS — CID 127011788

IUPAC3-bromo-1-(3-methylsulfanylpiperidin-1-yl)prop-2-yn-1-one
SMILESCSC1CCCN(C(=O)C#CBr)C1
InChIInChI=1S/C9H12BrNOS/c1-13-8-3-2-6-11(7-8)9(12)4-5-10/h8H,2-3,6-7H2,1H3
InChIKeyCWVRRWYHIFBDPO-UHFFFAOYSA-N
MW262.17 g/mol
LogP1.70
Rot. Bonds1

About 3-bromo-1-(3-methylsulfanylpiperidin-1-yl)prop-2-yn-1-one

3-bromo-1-(3-methylsulfanylpiperidin-1-yl)prop-2-yn-1-one (PubChem CID 127011788) has the molecular formula C9H12BrNOS and a molecular weight of 262.17 g/mol. Its IUPAC name is 3-bromo-1-(3-methylsulfanylpiperidin-1-yl)prop-2-yn-1-one.

Molecular Properties

Compound Name3-bromo-1-(3-methylsulfanylpiperidin-1-yl)prop-2-yn-1-one
PubChem CID127011788
Molecular FormulaC9H12BrNOS
Molecular Weight262.17 g/mol
Exact Mass260.98
IUPAC Name3-bromo-1-(3-methylsulfanylpiperidin-1-yl)prop-2-yn-1-one
SMILESCSC1CCCN(C(=O)C#CBr)C1
InChIInChI=1S/C9H12BrNOS/c1-13-8-3-2-6-11(7-8)9(12)4-5-10/h8H,2-3,6-7H2,1H3
InChIKeyCWVRRWYHIFBDPO-UHFFFAOYSA-N
XLogP1.70
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.17
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylsulfanylazepan-1-yl)-2-oxoacetic acid
CID 130639167
3-bromo-1-[3-(hydroxymethyl)pyrrolidin-1-yl]prop-2-yn-1-one
CID 130691830
3-bromo-1-(4-methyl-1,4-diazepan-1-yl)prop-2-yn-1-one
CID 131075667
(E)-2-methyl-1-(3-methylsulfanylpiperidin-1-yl)-3-[5-(trifluoromethyl)thiolan-2-yl]prop-2-en-1-one
CID 59971173
(3S)-3-methylsulfanyl-N-thiophen-2-ylpiperidine-1-carboxamide
CID 100702386
3-[(3-methylsulfanylazepane-1-carbonyl)amino]propanoic acid
CID 122018468
2-cyclopentyl-1-[(3R)-3-methylsulfanylpyrrolidin-1-yl]ethanone
CID 100698504
3-bicyclo[3.1.0]hexanyl-(4-methylsulfanylazepan-1-yl)methanone
CID 114238455
3-methylsulfanylazetidine-1-carboxylic acid
CID 118168697
2-amino-1-(3-methylsulfanylpyrrolidin-1-yl)propan-1-one
CID 131181690
2-cyclopropyl-2-[(4-methylsulfanylazepane-1-carbonyl)amino]acetic acid
CID 114237984
1-(3-methylpiperidin-1-yl)-2-methylsulfanylethanone
CID 42910082

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3-methylsulfanylpiperidin-1-yl)prop-2-yn-1-one?
The IUPAC name of 3-bromo-1-(3-methylsulfanylpiperidin-1-yl)prop-2-yn-1-one (CID 127011788) is 3-bromo-1-(3-methylsulfanylpiperidin-1-yl)prop-2-yn-1-one.
What is the SMILES notation for 3-bromo-1-(3-methylsulfanylpiperidin-1-yl)prop-2-yn-1-one?
The canonical SMILES for 3-bromo-1-(3-methylsulfanylpiperidin-1-yl)prop-2-yn-1-one is CSC1CCCN(C(=O)C#CBr)C1.
What is the InChIKey of 3-bromo-1-(3-methylsulfanylpiperidin-1-yl)prop-2-yn-1-one?
The InChIKey is CWVRRWYHIFBDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNOS/c1-13-8-3-2-6-11(7-8)9(12)4-5-10/h8H,2-3,6-7H2,1H3.
What are the key properties of 3-bromo-1-(3-methylsulfanylpiperidin-1-yl)prop-2-yn-1-one?
3-bromo-1-(3-methylsulfanylpiperidin-1-yl)prop-2-yn-1-one has a molecular weight of 262.17 g/mol, XLogP of 1.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(3-methylsulfanylpiperidin-1-yl)prop-2-yn-1-one is sourced from PubChem (CID 127011788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).