7-chloro-3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaene

C22H11ClS — CID 166846721

IUPAC7-chloro-3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaene
SMILESClc1ccc2sc3c4cccc5c4c(cc3c2c1)-c1ccccc1-5
InChIInChI=1S/C22H11ClS/c23-12-8-9-20-17(10-12)19-11-18-14-5-2-1-4-13(14)15-6-3-7-16(21(15)18)22(19)24-20/h1-11H
InChIKeyOBGPBMHFDYBGNN-UHFFFAOYSA-N
MW342.85 g/mol
LogP7.51
Rot. Bonds

About 7-chloro-3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaene

7-chloro-3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaene (PubChem CID 166846721) has the molecular formula C22H11ClS and a molecular weight of 342.85 g/mol. Its IUPAC name is 7-chloro-3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaene.

Molecular Properties

Compound Name7-chloro-3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaene
PubChem CID166846721
Molecular FormulaC22H11ClS
Molecular Weight342.85 g/mol
Exact Mass342.03
IUPAC Name7-chloro-3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaene
SMILESClc1ccc2sc3c4cccc5c4c(cc3c2c1)-c1ccccc1-5
InChIInChI=1S/C22H11ClS/c23-12-8-9-20-17(10-12)19-11-18-14-5-2-1-4-13(14)15-6-3-7-16(21(15)18)22(19)24-20/h1-11H
InChIKeyOBGPBMHFDYBGNN-UHFFFAOYSA-N
XLogP7.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.85
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 7-chloro-3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaene with MolForge

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Related Compounds

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CID 89280620
4-(4-chloro-2-phenylphenyl)dibenzothiophene
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19-chloro-3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaene
CID 90267086
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CID 118232411
8-[10-[4-(2-fluoranthen-3-ylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzothiole
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CID 174362886
6-chloro-2-dibenzothiophen-4-yl-[1]benzothiolo[3,2-f][1,3]benzoxazole
CID 171456524
2,4-diphenyl-6-[4-(3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-8-yl)naphthalen-1-yl]-1,3,5-triazine
CID 163993673
8-(3-chlorophenyl)naphtho[1,2-b][1]benzothiole
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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaene?
The IUPAC name of 7-chloro-3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaene (CID 166846721) is 7-chloro-3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaene.
What is the SMILES notation for 7-chloro-3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaene?
The canonical SMILES for 7-chloro-3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaene is Clc1ccc2sc3c4cccc5c4c(cc3c2c1)-c1ccccc1-5.
What is the InChIKey of 7-chloro-3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaene?
The InChIKey is OBGPBMHFDYBGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11ClS/c23-12-8-9-20-17(10-12)19-11-18-14-5-2-1-4-13(14)15-6-3-7-16(21(15)18)22(19)24-20/h1-11H.
What are the key properties of 7-chloro-3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaene?
7-chloro-3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaene has a molecular weight of 342.85 g/mol, XLogP of 7.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4(9),5,7,10,12(23),13,15,17,19,21-undecaene is sourced from PubChem (CID 166846721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).