8-chloro-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one

C19H9ClO2S — CID 164758773

IUPAC8-chloro-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one
SMILESO=c1c2ccccc2oc2cc3sc4c(Cl)cccc4c3cc12
InChIInChI=1S/C19H9ClO2S/c20-14-6-3-5-10-12-8-13-16(9-17(12)23-19(10)14)22-15-7-2-1-4-11(15)18(13)21/h1-9H
InChIKeyHHUSJTCMFOXRCR-UHFFFAOYSA-N
MW336.80 g/mol
LogP5.97
Rot. Bonds

About 8-chloro-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one

8-chloro-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one (PubChem CID 164758773) has the molecular formula C19H9ClO2S and a molecular weight of 336.80 g/mol. Its IUPAC name is 8-chloro-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one.

Molecular Properties

Compound Name8-chloro-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one
PubChem CID164758773
Molecular FormulaC19H9ClO2S
Molecular Weight336.80 g/mol
Exact Mass336.00
IUPAC Name8-chloro-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one
SMILESO=c1c2ccccc2oc2cc3sc4c(Cl)cccc4c3cc12
InChIInChI=1S/C19H9ClO2S/c20-14-6-3-5-10-12-8-13-16(9-17(12)23-19(10)14)22-15-7-2-1-4-11(15)18(13)21/h1-9H
InChIKeyHHUSJTCMFOXRCR-UHFFFAOYSA-N
XLogP5.97
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.80
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 8-chloro-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one with MolForge

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Related Compounds

8-phenoxazin-10-yl-21-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-14-one
CID 164758667
8-chloro-10-oxa-14-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one
CID 164758681
3-chloro-2-hydroxyxanthen-9-one
CID 15617016
2-chloro-3-hydroxyxanthen-9-one
CID 14663247
2-chloro-3-(hydroxymethyl)xanthen-9-one
CID 70459853
2,8-dichloro-[1]benzothiolo[2,3-f][1,3]benzothiazole
CID 171455467
15-chloro-9-oxa-20-thiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14(19),15,17-nonaene
CID 177271268
2-(8-chlorodibenzothiophen-2-yl)dibenzofuran;1-chloro-8-dibenzothiophen-2-yldibenzothiophene;2-chloro-8-dibenzothiophen-2-yldibenzothiophene;6-chloro-2-dibenzothiophen-2-yldibenzothiophene
CID 158314932
6-(N-(2-phenylphenyl)anilino)-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one
CID 164758658
2,11-di(dibenzothiophen-4-yl)chromeno[2,3-a]xanthene-8,14-dione
CID 170440820
8-bromo-[1]benzothiolo[3,2-b]chromen-11-one
CID 153449992
2-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]-7-phenylxanthen-9-one
CID 177106363

Frequently Asked Questions

What is the IUPAC name of 8-chloro-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one?
The IUPAC name of 8-chloro-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one (CID 164758773) is 8-chloro-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one.
What is the SMILES notation for 8-chloro-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one?
The canonical SMILES for 8-chloro-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one is O=c1c2ccccc2oc2cc3sc4c(Cl)cccc4c3cc12.
What is the InChIKey of 8-chloro-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one?
The InChIKey is HHUSJTCMFOXRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9ClO2S/c20-14-6-3-5-10-12-8-13-16(9-17(12)23-19(10)14)22-15-7-2-1-4-11(15)18(13)21/h1-9H.
What are the key properties of 8-chloro-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one?
8-chloro-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one has a molecular weight of 336.80 g/mol, XLogP of 5.97, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-14-oxa-10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaen-21-one is sourced from PubChem (CID 164758773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).