7-bromo-17-fluoro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C20H10BrFS — CID 140901576

IUPAC7-bromo-17-fluoro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESFc1ccc2cc3c(cc2c1)sc1cc2cc(Br)ccc2cc13
InChIInChI=1S/C20H10BrFS/c21-15-3-1-11-7-17-18-8-12-2-4-16(22)6-14(12)10-20(18)23-19(17)9-13(11)5-15/h1-10H
InChIKeySSRIOBCHIOUHMA-UHFFFAOYSA-N
MW381.27 g/mol
LogP7.26
Rot. Bonds

About 7-bromo-17-fluoro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

7-bromo-17-fluoro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 140901576) has the molecular formula C20H10BrFS and a molecular weight of 381.27 g/mol. Its IUPAC name is 7-bromo-17-fluoro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name7-bromo-17-fluoro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID140901576
Molecular FormulaC20H10BrFS
Molecular Weight381.27 g/mol
Exact Mass379.97
IUPAC Name7-bromo-17-fluoro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILESFc1ccc2cc3c(cc2c1)sc1cc2cc(Br)ccc2cc13
InChIInChI=1S/C20H10BrFS/c21-15-3-1-11-7-17-18-8-12-2-4-16(22)6-14(12)10-20(18)23-19(17)9-13(11)5-15/h1-10H
InChIKeySSRIOBCHIOUHMA-UHFFFAOYSA-N
XLogP7.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.27
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 7-bromo-17-fluoro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-17-fluoro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The IUPAC name of 7-bromo-17-fluoro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 140901576) is 7-bromo-17-fluoro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
What is the SMILES notation for 7-bromo-17-fluoro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The canonical SMILES for 7-bromo-17-fluoro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is Fc1ccc2cc3c(cc2c1)sc1cc2cc(Br)ccc2cc13.
What is the InChIKey of 7-bromo-17-fluoro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The InChIKey is SSRIOBCHIOUHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H10BrFS/c21-15-3-1-11-7-17-18-8-12-2-4-16(22)6-14(12)10-20(18)23-19(17)9-13(11)5-15/h1-10H.
What are the key properties of 7-bromo-17-fluoro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
7-bromo-17-fluoro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 381.27 g/mol, XLogP of 7.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-17-fluoro-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 140901576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).