3-[(4-bromonaphthalen-1-yl)-chloromethyl]thiolane 1,1-dioxide

C15H14BrClO2S — CID 79597367

IUPAC3-[(4-bromonaphthalen-1-yl)-chloromethyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(Cl)c2ccc(Br)c3ccccc23)C1
InChIInChI=1S/C15H14BrClO2S/c16-14-6-5-13(11-3-1-2-4-12(11)14)15(17)10-7-8-20(18,19)9-10/h1-6,10,15H,7-9H2
InChIKeyCZGSYOWEJGNFLH-UHFFFAOYSA-N
MW373.70 g/mol
LogP4.32
Rot. Bonds2

About 3-[(4-bromonaphthalen-1-yl)-chloromethyl]thiolane 1,1-dioxide

3-[(4-bromonaphthalen-1-yl)-chloromethyl]thiolane 1,1-dioxide (PubChem CID 79597367) has the molecular formula C15H14BrClO2S and a molecular weight of 373.70 g/mol. Its IUPAC name is 3-[(4-bromonaphthalen-1-yl)-chloromethyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[(4-bromonaphthalen-1-yl)-chloromethyl]thiolane 1,1-dioxide
PubChem CID79597367
Molecular FormulaC15H14BrClO2S
Molecular Weight373.70 g/mol
Exact Mass371.96
IUPAC Name3-[(4-bromonaphthalen-1-yl)-chloromethyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(Cl)c2ccc(Br)c3ccccc23)C1
InChIInChI=1S/C15H14BrClO2S/c16-14-6-5-13(11-3-1-2-4-12(11)14)15(17)10-7-8-20(18,19)9-10/h1-6,10,15H,7-9H2
InChIKeyCZGSYOWEJGNFLH-UHFFFAOYSA-N
XLogP4.32
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.70
LogP ≤ 54.32
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-[chloro-(4-chloronaphthalen-1-yl)methyl]thiolane 1,1-dioxide
CID 79596837
3-[(4-bromo-2,5-difluorophenyl)-chloromethyl]thiolane 1,1-dioxide
CID 64905816
(5-bromoquinolin-8-yl)-(1,1-dioxothiolan-3-yl)methanol
CID 115960199
(2,5-dibromophenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 64904990
3-[chloro-(2-fluoro-4-methoxyphenyl)methyl]thiolane 1,1-dioxide
CID 64906438
3-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]thiolane 1,1-dioxide
CID 80533646
1-benzothiophen-3-yl-(1,1-dioxothiolan-3-yl)methanol
CID 64906431
1-chloro-4-[chloro(cyclopentyl)methyl]naphthalene
CID 79597392
3-[chloro-(2,4,6-trifluorophenyl)methyl]thiolane 1,1-dioxide
CID 64903948
3-[chloro-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide
CID 106818210
N-[(2-bromo-5-chlorophenyl)-(1,1-dioxothiolan-3-yl)methyl]ethanamine
CID 66161077
(4-bromonaphthalen-1-yl)-(oxan-4-yl)methanamine
CID 79597275

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromonaphthalen-1-yl)-chloromethyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[(4-bromonaphthalen-1-yl)-chloromethyl]thiolane 1,1-dioxide (CID 79597367) is 3-[(4-bromonaphthalen-1-yl)-chloromethyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[(4-bromonaphthalen-1-yl)-chloromethyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[(4-bromonaphthalen-1-yl)-chloromethyl]thiolane 1,1-dioxide is O=S1(=O)CCC(C(Cl)c2ccc(Br)c3ccccc23)C1.
What is the InChIKey of 3-[(4-bromonaphthalen-1-yl)-chloromethyl]thiolane 1,1-dioxide?
The InChIKey is CZGSYOWEJGNFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14BrClO2S/c16-14-6-5-13(11-3-1-2-4-12(11)14)15(17)10-7-8-20(18,19)9-10/h1-6,10,15H,7-9H2.
What are the key properties of 3-[(4-bromonaphthalen-1-yl)-chloromethyl]thiolane 1,1-dioxide?
3-[(4-bromonaphthalen-1-yl)-chloromethyl]thiolane 1,1-dioxide has a molecular weight of 373.70 g/mol, XLogP of 4.32, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromonaphthalen-1-yl)-chloromethyl]thiolane 1,1-dioxide is sourced from PubChem (CID 79597367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).