8-chloro-2-(cyclohexatrienyl)-[1]benzothiolo[3,2-f][1,3]benzoxazole

C19H9ClNOS+ — CID 171456332

IUPAC8-chloro-2-(cyclohexatrienyl)-[1]benzothiolo[3,2-f][1,3]benzoxazole
SMILESClc1cccc2c1sc1cc3oc(C4=CC=[C+]C=C4)nc3cc12
InChIInChI=1S/C19H9ClNOS/c20-14-8-4-7-12-13-9-15-16(10-17(13)23-18(12)14)22-19(21-15)11-5-2-1-3-6-11/h2-10H/q+1
InChIKeyAPKYUSXRCDFINP-UHFFFAOYSA-N
MW334.81 g/mol
LogP6.16
Rot. Bonds1

About 8-chloro-2-(cyclohexatrienyl)-[1]benzothiolo[3,2-f][1,3]benzoxazole

8-chloro-2-(cyclohexatrienyl)-[1]benzothiolo[3,2-f][1,3]benzoxazole (PubChem CID 171456332) has the molecular formula C19H9ClNOS+ and a molecular weight of 334.81 g/mol. Its IUPAC name is 8-chloro-2-(cyclohexatrienyl)-[1]benzothiolo[3,2-f][1,3]benzoxazole.

Molecular Properties

Compound Name8-chloro-2-(cyclohexatrienyl)-[1]benzothiolo[3,2-f][1,3]benzoxazole
PubChem CID171456332
Molecular FormulaC19H9ClNOS+
Molecular Weight334.81 g/mol
Exact Mass334.01
IUPAC Name8-chloro-2-(cyclohexatrienyl)-[1]benzothiolo[3,2-f][1,3]benzoxazole
SMILESClc1cccc2c1sc1cc3oc(C4=CC=[C+]C=C4)nc3cc12
InChIInChI=1S/C19H9ClNOS/c20-14-8-4-7-12-13-9-15-16(10-17(13)23-18(12)14)22-19(21-15)11-5-2-1-3-6-11/h2-10H/q+1
InChIKeyAPKYUSXRCDFINP-UHFFFAOYSA-N
XLogP6.16
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.81
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-2-dibenzothiophen-4-yl-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171456524
2,8-dichloro-[1]benzothiolo[2,3-f][1,3]benzothiazole
CID 171455467
6-chloro-2-(cyclohexatrienyl)-[1]benzothiolo[3,2-f][1,3]benzothiazole
CID 171456494
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
6-chloro-2-dibenzothiophen-4-yl-[1]benzofuro[3,2-f][1,3]benzoxazole
CID 167129328
3-naphthalen-2-yl-N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-yl)phenyl]aniline
CID 171455439
3,6-bis(6-methyl-1,3-benzoxazol-2-yl)dibenzothiophen-2-ol
CID 135841603
N-(4-naphthalen-1-ylnaphthalen-1-yl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-amine
CID 171456313
N-dibenzofuran-3-yl-N-dibenzothiophen-2-yl-2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-8-amine
CID 171456518
2-(6-chlorodibenzothiophen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 139440424
2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine
CID 171455178
1,3,6-trichlorodibenzothiophene
CID 527120

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(cyclohexatrienyl)-[1]benzothiolo[3,2-f][1,3]benzoxazole?
The IUPAC name of 8-chloro-2-(cyclohexatrienyl)-[1]benzothiolo[3,2-f][1,3]benzoxazole (CID 171456332) is 8-chloro-2-(cyclohexatrienyl)-[1]benzothiolo[3,2-f][1,3]benzoxazole.
What is the SMILES notation for 8-chloro-2-(cyclohexatrienyl)-[1]benzothiolo[3,2-f][1,3]benzoxazole?
The canonical SMILES for 8-chloro-2-(cyclohexatrienyl)-[1]benzothiolo[3,2-f][1,3]benzoxazole is Clc1cccc2c1sc1cc3oc(C4=CC=[C+]C=C4)nc3cc12.
What is the InChIKey of 8-chloro-2-(cyclohexatrienyl)-[1]benzothiolo[3,2-f][1,3]benzoxazole?
The InChIKey is APKYUSXRCDFINP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9ClNOS/c20-14-8-4-7-12-13-9-15-16(10-17(13)23-18(12)14)22-19(21-15)11-5-2-1-3-6-11/h2-10H/q+1.
What are the key properties of 8-chloro-2-(cyclohexatrienyl)-[1]benzothiolo[3,2-f][1,3]benzoxazole?
8-chloro-2-(cyclohexatrienyl)-[1]benzothiolo[3,2-f][1,3]benzoxazole has a molecular weight of 334.81 g/mol, XLogP of 6.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-(cyclohexatrienyl)-[1]benzothiolo[3,2-f][1,3]benzoxazole is sourced from PubChem (CID 171456332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).