5-(9-bromo-7H-benzo[c]fluoren-5-yl)pentane-1-thiol

C22H21BrS — CID 59244110

IUPAC5-(9-bromo-7H-benzo[c]fluoren-5-yl)pentane-1-thiol
SMILESSCCCCCc1cc2c(c3ccccc13)-c1ccc(Br)cc1C2
InChIInChI=1S/C22H21BrS/c23-18-9-10-20-16(14-18)13-17-12-15(6-2-1-5-11-24)19-7-3-4-8-21(19)22(17)20/h3-4,7-10,12,14,24H,1-2,5-6,11,13H2
InChIKeyUHLDGEVNWOJJNJ-UHFFFAOYSA-N
MW397.38 g/mol
LogP6.82
Rot. Bonds5

About 5-(9-bromo-7H-benzo[c]fluoren-5-yl)pentane-1-thiol

5-(9-bromo-7H-benzo[c]fluoren-5-yl)pentane-1-thiol (PubChem CID 59244110) has the molecular formula C22H21BrS and a molecular weight of 397.38 g/mol. Its IUPAC name is 5-(9-bromo-7H-benzo[c]fluoren-5-yl)pentane-1-thiol.

Molecular Properties

Compound Name5-(9-bromo-7H-benzo[c]fluoren-5-yl)pentane-1-thiol
PubChem CID59244110
Molecular FormulaC22H21BrS
Molecular Weight397.38 g/mol
Exact Mass396.05
IUPAC Name5-(9-bromo-7H-benzo[c]fluoren-5-yl)pentane-1-thiol
SMILESSCCCCCc1cc2c(c3ccccc13)-c1ccc(Br)cc1C2
InChIInChI=1S/C22H21BrS/c23-18-9-10-20-16(14-18)13-17-12-15(6-2-1-5-11-24)19-7-3-4-8-21(19)22(17)20/h3-4,7-10,12,14,24H,1-2,5-6,11,13H2
InChIKeyUHLDGEVNWOJJNJ-UHFFFAOYSA-N
XLogP6.82
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.38
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-(9-bromo-7H-benzo[c]fluoren-5-yl)pentane-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,9-dibromo-7H-benzo[c]fluorene
CID 135397549
5,9-dibromo-7H-fluoreno[4,3-b][1]benzothiole
CID 163730206
3-bromo-9-[4-(3-bromophenanthren-9-yl)butyl]phenanthrene
CID 15440441
7-bromo-2-hexyl-1-[2,3,4,5,6-pentakis(7-bromo-2-hexyl-9H-fluoren-1-yl)phenyl]-9H-fluorene
CID 141308541
5-(9H-fluoren-1-yl)pentane-1-thiol
CID 141354890
10-(10-phenylanthracen-9-yl)decane-1-thiol
CID 90045086
N'-(3-benzyl-7-bromo-5H-indeno[1,2-c]pyridin-1-yl)-N,N,N'-trimethylpropane-1,3-diamine
CID 161470706
9-(10-phenanthren-9-ylanthracen-9-yl)-7H-benzo[c]fluorene
CID 160788776
5-(2-phenylphenyl)pentane-1-thiol
CID 10753589
6-butylpentacyclo[11.8.0.02,10.03,8.014,19]henicosa-1(13),2(10),3(8),4,6,11,14,16,18,20-decaene
CID 158149604
5,9-dimethyl-7H-benzo[c]fluorene;2,7-dimethyl-9H-fluorene;9,15-dimethylpentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene;ethane
CID 158732726
2-bromo-7-methyl-9H-fluorene
CID 21041918

Frequently Asked Questions

What is the IUPAC name of 5-(9-bromo-7H-benzo[c]fluoren-5-yl)pentane-1-thiol?
The IUPAC name of 5-(9-bromo-7H-benzo[c]fluoren-5-yl)pentane-1-thiol (CID 59244110) is 5-(9-bromo-7H-benzo[c]fluoren-5-yl)pentane-1-thiol.
What is the SMILES notation for 5-(9-bromo-7H-benzo[c]fluoren-5-yl)pentane-1-thiol?
The canonical SMILES for 5-(9-bromo-7H-benzo[c]fluoren-5-yl)pentane-1-thiol is SCCCCCc1cc2c(c3ccccc13)-c1ccc(Br)cc1C2.
What is the InChIKey of 5-(9-bromo-7H-benzo[c]fluoren-5-yl)pentane-1-thiol?
The InChIKey is UHLDGEVNWOJJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrS/c23-18-9-10-20-16(14-18)13-17-12-15(6-2-1-5-11-24)19-7-3-4-8-21(19)22(17)20/h3-4,7-10,12,14,24H,1-2,5-6,11,13H2.
What are the key properties of 5-(9-bromo-7H-benzo[c]fluoren-5-yl)pentane-1-thiol?
5-(9-bromo-7H-benzo[c]fluoren-5-yl)pentane-1-thiol has a molecular weight of 397.38 g/mol, XLogP of 6.82, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9-bromo-7H-benzo[c]fluoren-5-yl)pentane-1-thiol is sourced from PubChem (CID 59244110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).