(4-bromo-5-chlorothiophen-2-yl)-(1,1-dioxothiolan-3-yl)methanamine

C9H11BrClNO2S2 — CID 102827981

IUPAC(4-bromo-5-chlorothiophen-2-yl)-(1,1-dioxothiolan-3-yl)methanamine
SMILESNC(c1cc(Br)c(Cl)s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H11BrClNO2S2/c10-6-3-7(15-9(6)11)8(12)5-1-2-16(13,14)4-5/h3,5,8H,1-2,4,12H2
InChIKeyYHABHKLAFSBBEO-UHFFFAOYSA-N
MW344.68 g/mol
LogP2.60
Rot. Bonds2

About (4-bromo-5-chlorothiophen-2-yl)-(1,1-dioxothiolan-3-yl)methanamine

(4-bromo-5-chlorothiophen-2-yl)-(1,1-dioxothiolan-3-yl)methanamine (PubChem CID 102827981) has the molecular formula C9H11BrClNO2S2 and a molecular weight of 344.68 g/mol. Its IUPAC name is (4-bromo-5-chlorothiophen-2-yl)-(1,1-dioxothiolan-3-yl)methanamine.

Molecular Properties

Compound Name(4-bromo-5-chlorothiophen-2-yl)-(1,1-dioxothiolan-3-yl)methanamine
PubChem CID102827981
Molecular FormulaC9H11BrClNO2S2
Molecular Weight344.68 g/mol
Exact Mass342.91
IUPAC Name(4-bromo-5-chlorothiophen-2-yl)-(1,1-dioxothiolan-3-yl)methanamine
SMILESNC(c1cc(Br)c(Cl)s1)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H11BrClNO2S2/c10-6-3-7(15-9(6)11)8(12)5-1-2-16(13,14)4-5/h3,5,8H,1-2,4,12H2
InChIKeyYHABHKLAFSBBEO-UHFFFAOYSA-N
XLogP2.60
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.68
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(5-bromo-4-chlorothiophen-2-yl)-chloromethyl]thiolane 1,1-dioxide
CID 80533646
(4-bromo-3-fluorophenyl)-(1,1-dioxothiolan-3-yl)methanamine
CID 81441963
(3-bromo-4-chlorophenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 83230480
(5-bromothiophen-2-yl)-(1,1-dioxothian-4-yl)methanamine
CID 116821436
1-(5-bromo-4-chlorothiophen-2-yl)-1-(1,1-dioxothiolan-3-yl)-N-methylmethanamine
CID 80530948
3-bromo-2-chloro-5-[chloro(cyclooctyl)methyl]thiophene
CID 102836286
3-bromo-5-[bromo(cyclooctyl)methyl]-2-chlorothiophene
CID 102836764
[3-bromo-4-(2-methoxyethoxy)phenyl]-(1,1-dioxothiolan-3-yl)methanamine
CID 104658136
1-(4-bromo-5-chlorothiophen-2-yl)-3-cyclohexylpropan-1-amine
CID 102828089
1-(4-bromo-5-chlorothiophen-2-yl)-2-cyclobutylethanol
CID 103165549
(3-bromo-4-methylphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 105410237
cyclobutyl-(4,5-dibromothiophen-2-yl)methanamine
CID 80533020

Frequently Asked Questions

What is the IUPAC name of (4-bromo-5-chlorothiophen-2-yl)-(1,1-dioxothiolan-3-yl)methanamine?
The IUPAC name of (4-bromo-5-chlorothiophen-2-yl)-(1,1-dioxothiolan-3-yl)methanamine (CID 102827981) is (4-bromo-5-chlorothiophen-2-yl)-(1,1-dioxothiolan-3-yl)methanamine.
What is the SMILES notation for (4-bromo-5-chlorothiophen-2-yl)-(1,1-dioxothiolan-3-yl)methanamine?
The canonical SMILES for (4-bromo-5-chlorothiophen-2-yl)-(1,1-dioxothiolan-3-yl)methanamine is NC(c1cc(Br)c(Cl)s1)C1CCS(=O)(=O)C1.
What is the InChIKey of (4-bromo-5-chlorothiophen-2-yl)-(1,1-dioxothiolan-3-yl)methanamine?
The InChIKey is YHABHKLAFSBBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrClNO2S2/c10-6-3-7(15-9(6)11)8(12)5-1-2-16(13,14)4-5/h3,5,8H,1-2,4,12H2.
What are the key properties of (4-bromo-5-chlorothiophen-2-yl)-(1,1-dioxothiolan-3-yl)methanamine?
(4-bromo-5-chlorothiophen-2-yl)-(1,1-dioxothiolan-3-yl)methanamine has a molecular weight of 344.68 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-5-chlorothiophen-2-yl)-(1,1-dioxothiolan-3-yl)methanamine is sourced from PubChem (CID 102827981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).