4-(3-aminopropylsulfanylmethyl)-7-bromochromen-2-one

C13H14BrNO2S — CID 66219537

IUPAC4-(3-aminopropylsulfanylmethyl)-7-bromochromen-2-one
SMILESNCCCSCc1cc(=O)oc2cc(Br)ccc12
InChIInChI=1S/C13H14BrNO2S/c14-10-2-3-11-9(8-18-5-1-4-15)6-13(16)17-12(11)7-10/h2-3,6-7H,1,4-5,8,15H2
InChIKeyLDKCZGFYEUNVDP-UHFFFAOYSA-N
MW328.23 g/mol
LogP3.14
Rot. Bonds5

About 4-(3-aminopropylsulfanylmethyl)-7-bromochromen-2-one

4-(3-aminopropylsulfanylmethyl)-7-bromochromen-2-one (PubChem CID 66219537) has the molecular formula C13H14BrNO2S and a molecular weight of 328.23 g/mol. Its IUPAC name is 4-(3-aminopropylsulfanylmethyl)-7-bromochromen-2-one.

Molecular Properties

Compound Name4-(3-aminopropylsulfanylmethyl)-7-bromochromen-2-one
PubChem CID66219537
Molecular FormulaC13H14BrNO2S
Molecular Weight328.23 g/mol
Exact Mass326.99
IUPAC Name4-(3-aminopropylsulfanylmethyl)-7-bromochromen-2-one
SMILESNCCCSCc1cc(=O)oc2cc(Br)ccc12
InChIInChI=1S/C13H14BrNO2S/c14-10-2-3-11-9(8-18-5-1-4-15)6-13(16)17-12(11)7-10/h2-3,6-7H,1,4-5,8,15H2
InChIKeyLDKCZGFYEUNVDP-UHFFFAOYSA-N
XLogP3.14
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.23
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-[(7-bromo-2-oxochromen-4-yl)methylsulfanyl]butanoic acid
CID 60929413
7-bromo-4-[(3-hydroxy-2-methylpropyl)sulfanylmethyl]chromen-2-one
CID 66104458
7-bromo-4-[(4,6-diaminopyrimidin-2-yl)sulfanylmethyl]chromen-2-one
CID 78765403
4-[[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-7-bromochromen-2-one
CID 102630516
4-[(3-aminopyrazin-2-yl)sulfanylmethyl]-7-bromochromen-2-one
CID 106678595
7-bromo-4-pentylchromen-2-one
CID 87859021
4-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]-7-bromochromen-2-one
CID 62061488
7-bromo-4-[(3-methoxyphenyl)sulfanylmethyl]chromen-2-one
CID 35041299
4-[[bis(2-hydroxyethyl)amino]methyl]-7-bromochromen-2-one
CID 60686312
4-[[(3-amino-2,2-dimethylpropyl)-methylamino]methyl]-7-bromochromen-2-one
CID 79646049
(7-bromo-2-oxochromen-4-yl)methyl 4-bromo-2-fluorobenzoate
CID 27982038
7-bromo-4-[(5-ethyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]chromen-2-one
CID 42120768

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopropylsulfanylmethyl)-7-bromochromen-2-one?
The IUPAC name of 4-(3-aminopropylsulfanylmethyl)-7-bromochromen-2-one (CID 66219537) is 4-(3-aminopropylsulfanylmethyl)-7-bromochromen-2-one.
What is the SMILES notation for 4-(3-aminopropylsulfanylmethyl)-7-bromochromen-2-one?
The canonical SMILES for 4-(3-aminopropylsulfanylmethyl)-7-bromochromen-2-one is NCCCSCc1cc(=O)oc2cc(Br)ccc12.
What is the InChIKey of 4-(3-aminopropylsulfanylmethyl)-7-bromochromen-2-one?
The InChIKey is LDKCZGFYEUNVDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2S/c14-10-2-3-11-9(8-18-5-1-4-15)6-13(16)17-12(11)7-10/h2-3,6-7H,1,4-5,8,15H2.
What are the key properties of 4-(3-aminopropylsulfanylmethyl)-7-bromochromen-2-one?
4-(3-aminopropylsulfanylmethyl)-7-bromochromen-2-one has a molecular weight of 328.23 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropylsulfanylmethyl)-7-bromochromen-2-one is sourced from PubChem (CID 66219537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).