(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methylthiophen-2-yl)methanone

C14H11ClO3S — CID 43463549

IUPAC(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)c2cc3c(cc2Cl)OCCO3)s1
InChIInChI=1S/C14H11ClO3S/c1-8-2-3-13(19-8)14(16)9-6-11-12(7-10(9)15)18-5-4-17-11/h2-3,6-7H,4-5H2,1H3
InChIKeyQIBRINQDYOPBOS-UHFFFAOYSA-N
MW294.76 g/mol
LogP3.71
Rot. Bonds2

About (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methylthiophen-2-yl)methanone

(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methylthiophen-2-yl)methanone (PubChem CID 43463549) has the molecular formula C14H11ClO3S and a molecular weight of 294.76 g/mol. Its IUPAC name is (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methylthiophen-2-yl)methanone
PubChem CID43463549
Molecular FormulaC14H11ClO3S
Molecular Weight294.76 g/mol
Exact Mass294.01
IUPAC Name(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)c2cc3c(cc2Cl)OCCO3)s1
InChIInChI=1S/C14H11ClO3S/c1-8-2-3-13(19-8)14(16)9-6-11-12(7-10(9)15)18-5-4-17-11/h2-3,6-7H,4-5H2,1H3
InChIKeyQIBRINQDYOPBOS-UHFFFAOYSA-N
XLogP3.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.76
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methylfuran-2-yl)methanone
CID 43463545
(2-chloro-4-methylphenyl)-(5-methylthiophen-2-yl)methanone
CID 106860754
6-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl chloride
CID 82632082
(2-bromo-5-methylphenyl)-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
CID 81109944
(2-chloro-4-methoxyphenyl)-(5-methylthiophen-2-yl)methanone
CID 43561630
(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 5-methylthiophene-2-carboxylate
CID 24633828
(5-methylthiophen-2-yl)-(2,4,5-trifluorophenyl)methanone
CID 103301284
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(2,4-difluorophenyl)methanone
CID 43340605
(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-(3-methylphenyl)methanone
CID 43340633
2,3-dihydro-1-benzofuran-5-yl-(5-methylthiophen-2-yl)methanone
CID 43462923
(2-chloro-4-methylphenyl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 106860734
(4-amino-3,5-dichlorophenyl)-(5-methylthiophen-2-yl)methanone
CID 116609801

Frequently Asked Questions

What is the IUPAC name of (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methylthiophen-2-yl)methanone?
The IUPAC name of (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methylthiophen-2-yl)methanone (CID 43463549) is (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methylthiophen-2-yl)methanone is Cc1ccc(C(=O)c2cc3c(cc2Cl)OCCO3)s1.
What is the InChIKey of (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methylthiophen-2-yl)methanone?
The InChIKey is QIBRINQDYOPBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClO3S/c1-8-2-3-13(19-8)14(16)9-6-11-12(7-10(9)15)18-5-4-17-11/h2-3,6-7H,4-5H2,1H3.
What are the key properties of (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methylthiophen-2-yl)methanone?
(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methylthiophen-2-yl)methanone has a molecular weight of 294.76 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 43463549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).