4-[2-(bromomethyl)-4-chlorophenyl]-2,2-dimethylthiomorpholine

C13H17BrClNS — CID 107085295

IUPAC4-[2-(bromomethyl)-4-chlorophenyl]-2,2-dimethylthiomorpholine
SMILESCC1(C)CN(c2ccc(Cl)cc2CBr)CCS1
InChIInChI=1S/C13H17BrClNS/c1-13(2)9-16(5-6-17-13)12-4-3-11(15)7-10(12)8-14/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyWAYQSRTZYYOKNC-UHFFFAOYSA-N
MW334.71 g/mol
LogP4.57
Rot. Bonds2

About 4-[2-(bromomethyl)-4-chlorophenyl]-2,2-dimethylthiomorpholine

4-[2-(bromomethyl)-4-chlorophenyl]-2,2-dimethylthiomorpholine (PubChem CID 107085295) has the molecular formula C13H17BrClNS and a molecular weight of 334.71 g/mol. Its IUPAC name is 4-[2-(bromomethyl)-4-chlorophenyl]-2,2-dimethylthiomorpholine.

Molecular Properties

Compound Name4-[2-(bromomethyl)-4-chlorophenyl]-2,2-dimethylthiomorpholine
PubChem CID107085295
Molecular FormulaC13H17BrClNS
Molecular Weight334.71 g/mol
Exact Mass333.00
IUPAC Name4-[2-(bromomethyl)-4-chlorophenyl]-2,2-dimethylthiomorpholine
SMILESCC1(C)CN(c2ccc(Cl)cc2CBr)CCS1
InChIInChI=1S/C13H17BrClNS/c1-13(2)9-16(5-6-17-13)12-4-3-11(15)7-10(12)8-14/h3-4,7H,5-6,8-9H2,1-2H3
InChIKeyWAYQSRTZYYOKNC-UHFFFAOYSA-N
XLogP4.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.71
LogP ≤ 54.57
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

4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)benzonitrile
CID 115682921
2-[2-(bromomethyl)-4-chlorophenyl]-2-azaspiro[4.4]nonane
CID 114279392
N-[[4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-2-amine
CID 114853783
N-[[5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]methyl]propan-2-amine
CID 107457004
4-[2-(bromomethyl)-4-fluorophenyl]-7,7-dimethyl-1,4-thiazepane
CID 107456786
4-[4-(bromomethyl)-2-(trifluoromethyl)phenyl]-2,2-dimethylthiomorpholine
CID 107085287
(E)-3-[4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)phenyl]prop-2-enoic acid
CID 114858719
1-[2-(bromomethyl)-4-chlorophenyl]-4-(2,2,2-trifluoroethyl)piperazine
CID 107083009
5-chloro-2-(7,7-dimethyl-1,4-thiazepan-4-yl)benzenecarbothioamide
CID 107455133
[5-chloro-2-(2,2-dimethylmorpholin-4-yl)phenyl]methanamine
CID 62494323
1-[3-chloro-4-(7,7-dimethyl-1,4-thiazepan-4-yl)phenyl]ethanamine
CID 107455865
1-[2-(bromomethyl)-4-methylphenyl]-3,3-dimethylazetidine
CID 130670073

Frequently Asked Questions

What is the IUPAC name of 4-[2-(bromomethyl)-4-chlorophenyl]-2,2-dimethylthiomorpholine?
The IUPAC name of 4-[2-(bromomethyl)-4-chlorophenyl]-2,2-dimethylthiomorpholine (CID 107085295) is 4-[2-(bromomethyl)-4-chlorophenyl]-2,2-dimethylthiomorpholine.
What is the SMILES notation for 4-[2-(bromomethyl)-4-chlorophenyl]-2,2-dimethylthiomorpholine?
The canonical SMILES for 4-[2-(bromomethyl)-4-chlorophenyl]-2,2-dimethylthiomorpholine is CC1(C)CN(c2ccc(Cl)cc2CBr)CCS1.
What is the InChIKey of 4-[2-(bromomethyl)-4-chlorophenyl]-2,2-dimethylthiomorpholine?
The InChIKey is WAYQSRTZYYOKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrClNS/c1-13(2)9-16(5-6-17-13)12-4-3-11(15)7-10(12)8-14/h3-4,7H,5-6,8-9H2,1-2H3.
What are the key properties of 4-[2-(bromomethyl)-4-chlorophenyl]-2,2-dimethylthiomorpholine?
4-[2-(bromomethyl)-4-chlorophenyl]-2,2-dimethylthiomorpholine has a molecular weight of 334.71 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(bromomethyl)-4-chlorophenyl]-2,2-dimethylthiomorpholine is sourced from PubChem (CID 107085295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).