(4-bromo-5-methylthiophen-2-yl)-(1,1-dioxothiolan-3-yl)methanone

C10H11BrO3S2 — CID 102826509

IUPAC(4-bromo-5-methylthiophen-2-yl)-(1,1-dioxothiolan-3-yl)methanone
SMILESCc1sc(C(=O)C2CCS(=O)(=O)C2)cc1Br
InChIInChI=1S/C10H11BrO3S2/c1-6-8(11)4-9(15-6)10(12)7-2-3-16(13,14)5-7/h4,7H,2-3,5H2,1H3
InChIKeyIPAJIHJWQOFLBK-UHFFFAOYSA-N
MW323.23 g/mol
LogP2.44
Rot. Bonds2

About (4-bromo-5-methylthiophen-2-yl)-(1,1-dioxothiolan-3-yl)methanone

(4-bromo-5-methylthiophen-2-yl)-(1,1-dioxothiolan-3-yl)methanone (PubChem CID 102826509) has the molecular formula C10H11BrO3S2 and a molecular weight of 323.23 g/mol. Its IUPAC name is (4-bromo-5-methylthiophen-2-yl)-(1,1-dioxothiolan-3-yl)methanone.

Molecular Properties

Compound Name(4-bromo-5-methylthiophen-2-yl)-(1,1-dioxothiolan-3-yl)methanone
PubChem CID102826509
Molecular FormulaC10H11BrO3S2
Molecular Weight323.23 g/mol
Exact Mass321.93
IUPAC Name(4-bromo-5-methylthiophen-2-yl)-(1,1-dioxothiolan-3-yl)methanone
SMILESCc1sc(C(=O)C2CCS(=O)(=O)C2)cc1Br
InChIInChI=1S/C10H11BrO3S2/c1-6-8(11)4-9(15-6)10(12)7-2-3-16(13,14)5-7/h4,7H,2-3,5H2,1H3
InChIKeyIPAJIHJWQOFLBK-UHFFFAOYSA-N
XLogP2.44
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.23
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1,1-dioxothiolan-3-yl)-(3-fluoro-5-methylphenyl)methanone
CID 115336304
(4-bromo-5-methylthiophen-2-yl)-(2-methyloxolan-3-yl)methanone
CID 102826672
(1,1-dioxothiolan-3-yl)-(5-methylfuran-2-yl)methanone
CID 64913805
(1,1-dioxothiolan-3-yl)-(4-methylfuran-3-yl)methanone
CID 131071085
(2-chloro-4,5-dimethoxyphenyl)-(1,1-dioxothiolan-3-yl)methanone
CID 64913790
(1,1-dioxothiolan-3-yl)-(2-methylquinolin-6-yl)methanone
CID 115336329
(1,1-dioxothiolan-3-yl)-(4-methoxy-2-methylphenyl)methanone
CID 113289660
cyclobutyl-(4,5-dibromothiophen-2-yl)methanone
CID 80532639
5-(1,1-dioxothiolane-3-carbonyl)-2-methoxybenzonitrile
CID 65336107
4-(1,1-dioxothiolane-3-carbonyl)-1H-pyrrole-2-carboxylic acid
CID 64911099
(5-bromo-2-ethoxyphenyl)-(1,1-dioxothiolan-3-yl)methanone
CID 64911303
5-bromo-N-(1,1-dioxothiolan-3-yl)-4-methyl-N-prop-2-ynylthiophene-2-carboxamide
CID 79948140

Frequently Asked Questions

What is the IUPAC name of (4-bromo-5-methylthiophen-2-yl)-(1,1-dioxothiolan-3-yl)methanone?
The IUPAC name of (4-bromo-5-methylthiophen-2-yl)-(1,1-dioxothiolan-3-yl)methanone (CID 102826509) is (4-bromo-5-methylthiophen-2-yl)-(1,1-dioxothiolan-3-yl)methanone.
What is the SMILES notation for (4-bromo-5-methylthiophen-2-yl)-(1,1-dioxothiolan-3-yl)methanone?
The canonical SMILES for (4-bromo-5-methylthiophen-2-yl)-(1,1-dioxothiolan-3-yl)methanone is Cc1sc(C(=O)C2CCS(=O)(=O)C2)cc1Br.
What is the InChIKey of (4-bromo-5-methylthiophen-2-yl)-(1,1-dioxothiolan-3-yl)methanone?
The InChIKey is IPAJIHJWQOFLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO3S2/c1-6-8(11)4-9(15-6)10(12)7-2-3-16(13,14)5-7/h4,7H,2-3,5H2,1H3.
What are the key properties of (4-bromo-5-methylthiophen-2-yl)-(1,1-dioxothiolan-3-yl)methanone?
(4-bromo-5-methylthiophen-2-yl)-(1,1-dioxothiolan-3-yl)methanone has a molecular weight of 323.23 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-5-methylthiophen-2-yl)-(1,1-dioxothiolan-3-yl)methanone is sourced from PubChem (CID 102826509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).