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
SMILESC1C2=C(C=CC(=C2)Br)C3=C1C=C(C4=CC=CC=C43)CCCCCS
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
MW397.40 g/mol
LogP7.30
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 397.40 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 Weight397.40 g/mol
Exact Mass396.05
IUPAC Name5-(9-bromo-7H-benzo[c]fluoren-5-yl)pentane-1-thiol
SMILESC1C2=C(C=CC(=C2)Br)C3=C1C=C(C4=CC=CC=C43)CCCCCS
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
XLogP7.30
TPSA1.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity411

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.40
LogP ≤ 57.30
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'}

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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 C1C2=C(C=CC(=C2)Br)C3=C1C=C(C4=CC=CC=C43)CCCCCS.
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 397.40 g/mol, XLogP of 7.30, 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).