3-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]thiolane 1,1-dioxide

C9H9BrCl2O2S2 — CID 80533646

IUPAC3-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(Cl)c2cc(Cl)c(Br)s2)C1
InChIInChI=1S/C9H9BrCl2O2S2/c10-9-6(11)3-7(15-9)8(12)5-1-2-16(13,14)4-5/h3,5,8H,1-2,4H2
InChIKeyYFQJDHKWRJXZIU-UHFFFAOYSA-N
MW364.11 g/mol
LogP3.88
Rot. Bonds2

About 3-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]thiolane 1,1-dioxide

3-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]thiolane 1,1-dioxide (PubChem CID 80533646) has the molecular formula C9H9BrCl2O2S2 and a molecular weight of 364.11 g/mol. Its IUPAC name is 3-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]thiolane 1,1-dioxide
PubChem CID80533646
Molecular FormulaC9H9BrCl2O2S2
Molecular Weight364.11 g/mol
Exact Mass361.86
IUPAC Name3-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]thiolane 1,1-dioxide
SMILESO=S1(=O)CCC(C(Cl)c2cc(Cl)c(Br)s2)C1
InChIInChI=1S/C9H9BrCl2O2S2/c10-9-6(11)3-7(15-9)8(12)5-1-2-16(13,14)4-5/h3,5,8H,1-2,4H2
InChIKeyYFQJDHKWRJXZIU-UHFFFAOYSA-N
XLogP3.88
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.11
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-4-chlorothiophen-2-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine
CID 80530948
3-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]oxolane
CID 80533380
(4-bromo-5-chlorothiophen-2-yl)-(1,1-dioxothiolan-3-yl)methanamine
CID 102827981
3-[chloro-(3-chloro-4-methylphenyl)methyl]thiolane 1,1-dioxide
CID 106818210
3-[(4-bromo-2,5-difluorophenyl)-chloromethyl]thiolane 1,1-dioxide
CID 64905816
(5-bromo-4-chlorothiophen-2-yl)-cyclooctylmethanol
CID 80532299
(5-bromo-4-chlorothiophen-2-yl)-(1,1-dioxothian-2-yl)methanamine
CID 104519017
3-[chloro-(2,4,6-trifluorophenyl)methyl]thiolane 1,1-dioxide
CID 64903948
2-bromo-5-(1-bromo-2-cyclopropylethyl)-3-chlorothiophene
CID 80533267
3-[chloro-(4-chloronaphthalen-1-yl)methyl]thiolane 1,1-dioxide
CID 79596837
1-(5-bromo-4-chlorothiophen-2-yl)-2-cyclobutylethanol
CID 103165500
3-[(4-bromonaphthalen-1-yl)-chloromethyl]thiolane 1,1-dioxide
CID 79597367

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]thiolane 1,1-dioxide?
The IUPAC name of 3-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]thiolane 1,1-dioxide (CID 80533646) is 3-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]thiolane 1,1-dioxide is O=S1(=O)CCC(C(Cl)c2cc(Cl)c(Br)s2)C1.
What is the InChIKey of 3-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]thiolane 1,1-dioxide?
The InChIKey is YFQJDHKWRJXZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrCl2O2S2/c10-9-6(11)3-7(15-9)8(12)5-1-2-16(13,14)4-5/h3,5,8H,1-2,4H2.
What are the key properties of 3-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]thiolane 1,1-dioxide?
3-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]thiolane 1,1-dioxide has a molecular weight of 364.11 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]thiolane 1,1-dioxide is sourced from PubChem (CID 80533646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).