7-bromo-4-[(3-methoxyphenyl)sulfanylmethyl]chromen-2-one

C17H13BrO3S — CID 35041299

IUPAC7-bromo-4-[(3-methoxyphenyl)sulfanylmethyl]chromen-2-one
SMILESCOc1cccc(SCc2cc(=O)oc3cc(Br)ccc23)c1
InChIInChI=1S/C17H13BrO3S/c1-20-13-3-2-4-14(9-13)22-10-11-7-17(19)21-16-8-12(18)5-6-15(11)16/h2-9H,10H2,1H3
InChIKeyKFHAHNSKXFLDLF-UHFFFAOYSA-N
MW377.26 g/mol
LogP4.86
Rot. Bonds4

About 7-bromo-4-[(3-methoxyphenyl)sulfanylmethyl]chromen-2-one

7-bromo-4-[(3-methoxyphenyl)sulfanylmethyl]chromen-2-one (PubChem CID 35041299) has the molecular formula C17H13BrO3S and a molecular weight of 377.26 g/mol. Its IUPAC name is 7-bromo-4-[(3-methoxyphenyl)sulfanylmethyl]chromen-2-one.

Molecular Properties

Compound Name7-bromo-4-[(3-methoxyphenyl)sulfanylmethyl]chromen-2-one
PubChem CID35041299
Molecular FormulaC17H13BrO3S
Molecular Weight377.26 g/mol
Exact Mass375.98
IUPAC Name7-bromo-4-[(3-methoxyphenyl)sulfanylmethyl]chromen-2-one
SMILESCOc1cccc(SCc2cc(=O)oc3cc(Br)ccc23)c1
InChIInChI=1S/C17H13BrO3S/c1-20-13-3-2-4-14(9-13)22-10-11-7-17(19)21-16-8-12(18)5-6-15(11)16/h2-9H,10H2,1H3
InChIKeyKFHAHNSKXFLDLF-UHFFFAOYSA-N
XLogP4.86
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.26
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-2-chloro-1-[(3-methoxyphenyl)sulfanylmethyl]benzene
CID 113471418
7-bromo-4-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 31719849
7-bromo-4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]chromen-2-one
CID 78765403
4-[(3-chlorophenyl)sulfanylmethyl]-7-hydroxychromen-2-one
CID 138993163
4-[(3-aminopyrazin-2-yl)sulfanylmethyl]-7-bromochromen-2-one
CID 106678595
4-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-bromochromen-2-one
CID 102630516
7-bromo-4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 42120768
7-methyl-4-[(4-methylphenyl)sulfanylmethyl]chromen-2-one
CID 16528189
7-methoxy-4-[[(3-methoxyphenyl)methyl-methylamino]methyl]chromen-2-one
CID 2690617
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
4-[(4-methoxyphenyl)sulfanylmethyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 29317962
(7-methoxy-2-oxochromen-4-yl)methyl 2-phenylsulfanylacetate
CID 4544422

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-[(3-methoxyphenyl)sulfanylmethyl]chromen-2-one?
The IUPAC name of 7-bromo-4-[(3-methoxyphenyl)sulfanylmethyl]chromen-2-one (CID 35041299) is 7-bromo-4-[(3-methoxyphenyl)sulfanylmethyl]chromen-2-one.
What is the SMILES notation for 7-bromo-4-[(3-methoxyphenyl)sulfanylmethyl]chromen-2-one?
The canonical SMILES for 7-bromo-4-[(3-methoxyphenyl)sulfanylmethyl]chromen-2-one is COc1cccc(SCc2cc(=O)oc3cc(Br)ccc23)c1.
What is the InChIKey of 7-bromo-4-[(3-methoxyphenyl)sulfanylmethyl]chromen-2-one?
The InChIKey is KFHAHNSKXFLDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrO3S/c1-20-13-3-2-4-14(9-13)22-10-11-7-17(19)21-16-8-12(18)5-6-15(11)16/h2-9H,10H2,1H3.
What are the key properties of 7-bromo-4-[(3-methoxyphenyl)sulfanylmethyl]chromen-2-one?
7-bromo-4-[(3-methoxyphenyl)sulfanylmethyl]chromen-2-one has a molecular weight of 377.26 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-[(3-methoxyphenyl)sulfanylmethyl]chromen-2-one is sourced from PubChem (CID 35041299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).