2-[4-(4-methylphenoxy)but-2-ynylsulfanyl]thiochromen-4-one

C20H16O2S2 — CID 11100273

IUPAC2-[4-(4-methylphenoxy)but-2-ynylsulfanyl]thiochromen-4-one
SMILESCc1ccc(OCC#CCSc2cc(=O)c3ccccc3s2)cc1
InChIInChI=1S/C20H16O2S2/c1-15-8-10-16(11-9-15)22-12-4-5-13-23-20-14-18(21)17-6-2-3-7-19(17)24-20/h2-3,6-11,14H,12-13H2,1H3
InChIKeyOLULIYRRSOLDRL-UHFFFAOYSA-N
MW352.48 g/mol
LogP4.74
Rot. Bonds4

About 2-[4-(4-methylphenoxy)but-2-ynylsulfanyl]thiochromen-4-one

2-[4-(4-methylphenoxy)but-2-ynylsulfanyl]thiochromen-4-one (PubChem CID 11100273) has the molecular formula C20H16O2S2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-[4-(4-methylphenoxy)but-2-ynylsulfanyl]thiochromen-4-one.

Molecular Properties

Compound Name2-[4-(4-methylphenoxy)but-2-ynylsulfanyl]thiochromen-4-one
PubChem CID11100273
Molecular FormulaC20H16O2S2
Molecular Weight352.48 g/mol
Exact Mass352.06
IUPAC Name2-[4-(4-methylphenoxy)but-2-ynylsulfanyl]thiochromen-4-one
SMILESCc1ccc(OCC#CCSc2cc(=O)c3ccccc3s2)cc1
InChIInChI=1S/C20H16O2S2/c1-15-8-10-16(11-9-15)22-12-4-5-13-23-20-14-18(21)17-6-2-3-7-19(17)24-20/h2-3,6-11,14H,12-13H2,1H3
InChIKeyOLULIYRRSOLDRL-UHFFFAOYSA-N
XLogP4.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-chlorophenoxy)but-2-ynylsulfanyl]thiochromen-2-one
CID 154719213
1-[3-[4-(4-methylphenoxy)but-2-ynylsulfanyl]indol-1-yl]ethanone
CID 23658703
(4-oxothiochromen-2-yl) thiohypoiodite
CID 166441146
1-(4-iodobut-2-ynoxy)-4-methylbenzene
CID 19849495
4-[4-(4-methylphenoxy)but-2-ynoxy]-1-phenyl-1,8-naphthyridin-2-one
CID 16751800
1-methyl-4-(3-methylsulfanylprop-2-ynoxy)benzene
CID 42638165
3-(4-methylphenoxy)prop-1-yn-1-ol
CID 145466802
1-pent-2-ynoxy-4-phenylbenzene
CID 59780116
2-(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanylthiochromen-4-one
CID 166441148
4-(1,3-benzothiazol-2-ylsulfanyl)but-2-ynyl 4-methylbenzoate
CID 4026532
2-methyl-3-[2-[(4-methylphenoxy)methyl]phenyl]-1-benzothiophene
CID 143129119
2-(hydroxymethyl)thiochromen-4-one
CID 66937671

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylphenoxy)but-2-ynylsulfanyl]thiochromen-4-one?
The IUPAC name of 2-[4-(4-methylphenoxy)but-2-ynylsulfanyl]thiochromen-4-one (CID 11100273) is 2-[4-(4-methylphenoxy)but-2-ynylsulfanyl]thiochromen-4-one.
What is the SMILES notation for 2-[4-(4-methylphenoxy)but-2-ynylsulfanyl]thiochromen-4-one?
The canonical SMILES for 2-[4-(4-methylphenoxy)but-2-ynylsulfanyl]thiochromen-4-one is Cc1ccc(OCC#CCSc2cc(=O)c3ccccc3s2)cc1.
What is the InChIKey of 2-[4-(4-methylphenoxy)but-2-ynylsulfanyl]thiochromen-4-one?
The InChIKey is OLULIYRRSOLDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O2S2/c1-15-8-10-16(11-9-15)22-12-4-5-13-23-20-14-18(21)17-6-2-3-7-19(17)24-20/h2-3,6-11,14H,12-13H2,1H3.
What are the key properties of 2-[4-(4-methylphenoxy)but-2-ynylsulfanyl]thiochromen-4-one?
2-[4-(4-methylphenoxy)but-2-ynylsulfanyl]thiochromen-4-one has a molecular weight of 352.48 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylphenoxy)but-2-ynylsulfanyl]thiochromen-4-one is sourced from PubChem (CID 11100273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).