N-[(2-bromo-5-chlorophenyl)methyl]thiolan-3-amine

C11H13BrClNS — CID 103707744

IUPACN-[(2-bromo-5-chlorophenyl)methyl]thiolan-3-amine
SMILESClc1ccc(Br)c(CNC2CCSC2)c1
InChIInChI=1S/C11H13BrClNS/c12-11-2-1-9(13)5-8(11)6-14-10-3-4-15-7-10/h1-2,5,10,14H,3-4,6-7H2
InChIKeyKRWWXTVFWSULDI-UHFFFAOYSA-N
MW306.66 g/mol
LogP3.70
Rot. Bonds3

About N-[(2-bromo-5-chlorophenyl)methyl]thiolan-3-amine

N-[(2-bromo-5-chlorophenyl)methyl]thiolan-3-amine (PubChem CID 103707744) has the molecular formula C11H13BrClNS and a molecular weight of 306.66 g/mol. Its IUPAC name is N-[(2-bromo-5-chlorophenyl)methyl]thiolan-3-amine.

Molecular Properties

Compound NameN-[(2-bromo-5-chlorophenyl)methyl]thiolan-3-amine
PubChem CID103707744
Molecular FormulaC11H13BrClNS
Molecular Weight306.66 g/mol
Exact Mass304.96
IUPAC NameN-[(2-bromo-5-chlorophenyl)methyl]thiolan-3-amine
SMILESClc1ccc(Br)c(CNC2CCSC2)c1
InChIInChI=1S/C11H13BrClNS/c12-11-2-1-9(13)5-8(11)6-14-10-3-4-15-7-10/h1-2,5,10,14H,3-4,6-7H2
InChIKeyKRWWXTVFWSULDI-UHFFFAOYSA-N
XLogP3.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.66
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-bromo-5-chlorophenyl)methyl]cyclopentanamine
CID 66158673
N-[(2-bromo-4-methylphenyl)methyl]thiolan-3-amine
CID 103845115
N-[(2-bromo-5-chlorophenyl)methyl]oxan-3-amine
CID 66161345
N-[(2-bromo-5-chlorophenyl)methyl]-3-methylcyclohexan-1-amine
CID 66160263
N-[(2-chloro-4-methylphenyl)methyl]thiolan-3-amine
CID 106863336
N-[(4-chlorothiophen-3-yl)methyl]thiolan-3-amine
CID 131089862
N-[(2-cyclopropylphenyl)methyl]thiolan-3-amine
CID 103739395
N-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]thian-3-amine
CID 115676105
N-[(2,5-dimethylphenyl)methyl]thiolan-3-amine
CID 103701631
3-[(2-bromo-5-chlorophenyl)methylamino]cyclohexane-1-carboxylic acid
CID 66155503
N-[(2-bromo-5-chlorophenyl)methyl]-3-ethyl-2-methylcyclopentan-1-amine
CID 66159387
N-[(2,4-dichlorophenyl)methyl]thietan-3-amine
CID 130679532

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-chlorophenyl)methyl]thiolan-3-amine?
The IUPAC name of N-[(2-bromo-5-chlorophenyl)methyl]thiolan-3-amine (CID 103707744) is N-[(2-bromo-5-chlorophenyl)methyl]thiolan-3-amine.
What is the SMILES notation for N-[(2-bromo-5-chlorophenyl)methyl]thiolan-3-amine?
The canonical SMILES for N-[(2-bromo-5-chlorophenyl)methyl]thiolan-3-amine is Clc1ccc(Br)c(CNC2CCSC2)c1.
What is the InChIKey of N-[(2-bromo-5-chlorophenyl)methyl]thiolan-3-amine?
The InChIKey is KRWWXTVFWSULDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNS/c12-11-2-1-9(13)5-8(11)6-14-10-3-4-15-7-10/h1-2,5,10,14H,3-4,6-7H2.
What are the key properties of N-[(2-bromo-5-chlorophenyl)methyl]thiolan-3-amine?
N-[(2-bromo-5-chlorophenyl)methyl]thiolan-3-amine has a molecular weight of 306.66 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-chlorophenyl)methyl]thiolan-3-amine is sourced from PubChem (CID 103707744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).