2-[(10-oxo-9H-thioxanthen-2-yl)sulfanyl]ethyl prop-2-enoate

C18H16O3S2 — CID 67764157

IUPAC2-[(10-oxo-9H-thioxanthen-2-yl)sulfanyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCSc1ccc2c(c1)Cc1ccccc1S2=O
InChIInChI=1S/C18H16O3S2/c1-2-18(19)21-9-10-22-15-7-8-17-14(12-15)11-13-5-3-4-6-16(13)23(17)20/h2-8,12H,1,9-11H2
InChIKeyLBKZMMLAKFQMTD-UHFFFAOYSA-N
MW344.46 g/mol
LogP3.58
Rot. Bonds5

About 2-[(10-oxo-9H-thioxanthen-2-yl)sulfanyl]ethyl prop-2-enoate

2-[(10-oxo-9H-thioxanthen-2-yl)sulfanyl]ethyl prop-2-enoate (PubChem CID 67764157) has the molecular formula C18H16O3S2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 2-[(10-oxo-9H-thioxanthen-2-yl)sulfanyl]ethyl prop-2-enoate.

Molecular Properties

Compound Name2-[(10-oxo-9H-thioxanthen-2-yl)sulfanyl]ethyl prop-2-enoate
PubChem CID67764157
Molecular FormulaC18H16O3S2
Molecular Weight344.46 g/mol
Exact Mass344.05
IUPAC Name2-[(10-oxo-9H-thioxanthen-2-yl)sulfanyl]ethyl prop-2-enoate
SMILESC=CC(=O)OCCSc1ccc2c(c1)Cc1ccccc1S2=O
InChIInChI=1S/C18H16O3S2/c1-2-18(19)21-9-10-22-15-7-8-17-14(12-15)11-13-5-3-4-6-16(13)23(17)20/h2-8,12H,1,9-11H2
InChIKeyLBKZMMLAKFQMTD-UHFFFAOYSA-N
XLogP3.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(10-oxo-9H-thioxanthen-3-yl) prop-2-enoate
CID 68788509
2-[4-(4-ethylsulfanylphenyl)sulfanylphenyl]sulfanylethyl prop-2-enoate
CID 90919294
2-naphthalen-1-ylsulfanylethyl prop-2-enoate
CID 57077168
5-(4-phenylphenyl)sulfanylpentyl prop-2-enoate
CID 118222523
11-(4-chlorophenyl)sulfanylundecyl prop-2-enoate
CID 169195857
2-[4-[2-[4-[[3-methyl-4-[2-[2-methyl-4-(2-prop-2-enoyloxyethylsulfanyl)phenyl]ethynyl]phenyl]methylsulfanyl]phenyl]ethynyl]phenyl]ethyl prop-2-enoate
CID 167346094
bis(9H-fluorene);bis(prop-2-enoic acid)
CID 175756220
9H-fluorene;bis(prop-2-enoic acid)
CID 159231151
phthalic acid;2-prop-2-enoyloxyethyl prop-2-enoate
CID 162086806
2-[4-[2-[3-methyl-4-[[5-[2-[4-(2-prop-2-enoyloxyethylsulfanyl)phenyl]ethynyl]thiophen-2-yl]methoxy]phenyl]ethynyl]phenyl]sulfanylethyl prop-2-enoate
CID 167346134
2-[2-[4-[4-[2-(2-acetyloxyethylcarbamoyloxy)ethylsulfanyl]phenyl]sulfonylphenyl]sulfanylethoxycarbonylamino]ethyl prop-2-enoate
CID 163640724
2-[4-[9-[4-(2-prop-2-enoyloxyethyl)phenyl]fluoren-9-yl]phenyl]ethyl prop-2-enoate
CID 134346927

Frequently Asked Questions

What is the IUPAC name of 2-[(10-oxo-9H-thioxanthen-2-yl)sulfanyl]ethyl prop-2-enoate?
The IUPAC name of 2-[(10-oxo-9H-thioxanthen-2-yl)sulfanyl]ethyl prop-2-enoate (CID 67764157) is 2-[(10-oxo-9H-thioxanthen-2-yl)sulfanyl]ethyl prop-2-enoate.
What is the SMILES notation for 2-[(10-oxo-9H-thioxanthen-2-yl)sulfanyl]ethyl prop-2-enoate?
The canonical SMILES for 2-[(10-oxo-9H-thioxanthen-2-yl)sulfanyl]ethyl prop-2-enoate is C=CC(=O)OCCSc1ccc2c(c1)Cc1ccccc1S2=O.
What is the InChIKey of 2-[(10-oxo-9H-thioxanthen-2-yl)sulfanyl]ethyl prop-2-enoate?
The InChIKey is LBKZMMLAKFQMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3S2/c1-2-18(19)21-9-10-22-15-7-8-17-14(12-15)11-13-5-3-4-6-16(13)23(17)20/h2-8,12H,1,9-11H2.
What are the key properties of 2-[(10-oxo-9H-thioxanthen-2-yl)sulfanyl]ethyl prop-2-enoate?
2-[(10-oxo-9H-thioxanthen-2-yl)sulfanyl]ethyl prop-2-enoate has a molecular weight of 344.46 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10-oxo-9H-thioxanthen-2-yl)sulfanyl]ethyl prop-2-enoate is sourced from PubChem (CID 67764157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).