1,9,10-tribromo-7,7-dimethylbenzo[c]fluorene-5-thiol

C19H13Br3S — CID 59244085

IUPAC1,9,10-tribromo-7,7-dimethylbenzo[c]fluorene-5-thiol
SMILESCC1(C)c2cc(Br)c(Br)cc2-c2c1cc(S)c1cccc(Br)c21
InChIInChI=1S/C19H13Br3S/c1-19(2)11-7-15(22)14(21)6-10(11)17-12(19)8-16(23)9-4-3-5-13(20)18(9)17/h3-8,23H,1-2H3
InChIKeyBYHLBCPTQXFEBY-UHFFFAOYSA-N
MW513.09 g/mol
LogP7.72
Rot. Bonds

About 1,9,10-tribromo-7,7-dimethylbenzo[c]fluorene-5-thiol

1,9,10-tribromo-7,7-dimethylbenzo[c]fluorene-5-thiol (PubChem CID 59244085) has the molecular formula C19H13Br3S and a molecular weight of 513.09 g/mol. Its IUPAC name is 1,9,10-tribromo-7,7-dimethylbenzo[c]fluorene-5-thiol.

Molecular Properties

Compound Name1,9,10-tribromo-7,7-dimethylbenzo[c]fluorene-5-thiol
PubChem CID59244085
Molecular FormulaC19H13Br3S
Molecular Weight513.09 g/mol
Exact Mass509.83
IUPAC Name1,9,10-tribromo-7,7-dimethylbenzo[c]fluorene-5-thiol
SMILESCC1(C)c2cc(Br)c(Br)cc2-c2c1cc(S)c1cccc(Br)c21
InChIInChI=1S/C19H13Br3S/c1-19(2)11-7-15(22)14(21)6-10(11)17-12(19)8-16(23)9-4-3-5-13(20)18(9)17/h3-8,23H,1-2H3
InChIKeyBYHLBCPTQXFEBY-UHFFFAOYSA-N
XLogP7.72
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.09
LogP ≤ 57.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,9,10-tribromo-7,7-dimethylbenzo[c]fluorene-5-thiol?
The IUPAC name of 1,9,10-tribromo-7,7-dimethylbenzo[c]fluorene-5-thiol (CID 59244085) is 1,9,10-tribromo-7,7-dimethylbenzo[c]fluorene-5-thiol.
What is the SMILES notation for 1,9,10-tribromo-7,7-dimethylbenzo[c]fluorene-5-thiol?
The canonical SMILES for 1,9,10-tribromo-7,7-dimethylbenzo[c]fluorene-5-thiol is CC1(C)c2cc(Br)c(Br)cc2-c2c1cc(S)c1cccc(Br)c21.
What is the InChIKey of 1,9,10-tribromo-7,7-dimethylbenzo[c]fluorene-5-thiol?
The InChIKey is BYHLBCPTQXFEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Br3S/c1-19(2)11-7-15(22)14(21)6-10(11)17-12(19)8-16(23)9-4-3-5-13(20)18(9)17/h3-8,23H,1-2H3.
What are the key properties of 1,9,10-tribromo-7,7-dimethylbenzo[c]fluorene-5-thiol?
1,9,10-tribromo-7,7-dimethylbenzo[c]fluorene-5-thiol has a molecular weight of 513.09 g/mol, XLogP of 7.72, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9,10-tribromo-7,7-dimethylbenzo[c]fluorene-5-thiol is sourced from PubChem (CID 59244085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).