N-(4-bromobutyl)-N-methylthiolan-3-amine

C9H18BrNS — CID 61289344

IUPACN-(4-bromobutyl)-N-methylthiolan-3-amine
SMILESCN(CCCCBr)C1CCSC1
InChIInChI=1S/C9H18BrNS/c1-11(6-3-2-5-10)9-4-7-12-8-9/h9H,2-8H2,1H3
InChIKeyXHQWUABCXDYBGF-UHFFFAOYSA-N
MW252.22 g/mol
LogP2.60
Rot. Bonds5

About N-(4-bromobutyl)-N-methylthiolan-3-amine

N-(4-bromobutyl)-N-methylthiolan-3-amine (PubChem CID 61289344) has the molecular formula C9H18BrNS and a molecular weight of 252.22 g/mol. Its IUPAC name is N-(4-bromobutyl)-N-methylthiolan-3-amine.

Molecular Properties

Compound NameN-(4-bromobutyl)-N-methylthiolan-3-amine
PubChem CID61289344
Molecular FormulaC9H18BrNS
Molecular Weight252.22 g/mol
Exact Mass251.03
IUPAC NameN-(4-bromobutyl)-N-methylthiolan-3-amine
SMILESCN(CCCCBr)C1CCSC1
InChIInChI=1S/C9H18BrNS/c1-11(6-3-2-5-10)9-4-7-12-8-9/h9H,2-8H2,1H3
InChIKeyXHQWUABCXDYBGF-UHFFFAOYSA-N
XLogP2.60
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.22
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-di(propan-2-yl)thiolan-3-amine
CID 22975545
1-Propan-2-yl-3-propan-2-ylsulfanylpyrrolidine
CID 118965706
N-methyl-N-propan-2-ylthiolan-3-amine
CID 130194928
N,N-diethylthiolan-3-amine
CID 130842170
(3S)-1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine
CID 137471176
(3R)-1-propan-2-yl-3-propan-2-ylsulfanylpyrrolidine
CID 140959015
N-ethyl-N-propan-2-ylthiolan-3-amine
CID 145697758
N-(4-bromobutyl)-N-methyl-1,1-dioxothiolan-3-amine
CID 61286314
N-(3-bromopropyl)-N-methylthiolan-3-amine
CID 61289340
N-(2-bromoethyl)-N-methylthiolan-3-amine
CID 61289343
4-(3-Bromopropyl)-3-methylthiomorpholine
CID 64052169
4-(4-Bromobutyl)-3-methylthiomorpholine
CID 64052170

Frequently Asked Questions

What is the IUPAC name of N-(4-bromobutyl)-N-methylthiolan-3-amine?
The IUPAC name of N-(4-bromobutyl)-N-methylthiolan-3-amine (CID 61289344) is N-(4-bromobutyl)-N-methylthiolan-3-amine.
What is the SMILES notation for N-(4-bromobutyl)-N-methylthiolan-3-amine?
The canonical SMILES for N-(4-bromobutyl)-N-methylthiolan-3-amine is CN(CCCCBr)C1CCSC1.
What is the InChIKey of N-(4-bromobutyl)-N-methylthiolan-3-amine?
The InChIKey is XHQWUABCXDYBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNS/c1-11(6-3-2-5-10)9-4-7-12-8-9/h9H,2-8H2,1H3.
What are the key properties of N-(4-bromobutyl)-N-methylthiolan-3-amine?
N-(4-bromobutyl)-N-methylthiolan-3-amine has a molecular weight of 252.22 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromobutyl)-N-methylthiolan-3-amine is sourced from PubChem (CID 61289344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).