7-bromo-9,9-bis(2-ethyl-5-iodopentyl)fluorene-2-thiol

C27H35BrI2S — CID 134388505

IUPAC7-bromo-9,9-bis(2-ethyl-5-iodopentyl)fluorene-2-thiol
SMILESCCC(CCCI)CC1(CC(CC)CCCI)c2cc(S)ccc2-c2ccc(Br)cc21
InChIInChI=1S/C27H35BrI2S/c1-3-19(7-5-13-29)17-27(18-20(4-2)8-6-14-30)25-15-21(28)9-11-23(25)24-12-10-22(31)16-26(24)27/h9-12,15-16,19-20,31H,3-8,13-14,17-18H2,1-2H3
InChIKeyJKCQBLLFILUVES-UHFFFAOYSA-N
MW725.36 g/mol
LogP10.27
Rot. Bonds12

About 7-bromo-9,9-bis(2-ethyl-5-iodopentyl)fluorene-2-thiol

7-bromo-9,9-bis(2-ethyl-5-iodopentyl)fluorene-2-thiol (PubChem CID 134388505) has the molecular formula C27H35BrI2S and a molecular weight of 725.36 g/mol. Its IUPAC name is 7-bromo-9,9-bis(2-ethyl-5-iodopentyl)fluorene-2-thiol.

Molecular Properties

Compound Name7-bromo-9,9-bis(2-ethyl-5-iodopentyl)fluorene-2-thiol
PubChem CID134388505
Molecular FormulaC27H35BrI2S
Molecular Weight725.36 g/mol
Exact Mass723.97
IUPAC Name7-bromo-9,9-bis(2-ethyl-5-iodopentyl)fluorene-2-thiol
SMILESCCC(CCCI)CC1(CC(CC)CCCI)c2cc(S)ccc2-c2ccc(Br)cc21
InChIInChI=1S/C27H35BrI2S/c1-3-19(7-5-13-29)17-27(18-20(4-2)8-6-14-30)25-15-21(28)9-11-23(25)24-12-10-22(31)16-26(24)27/h9-12,15-16,19-20,31H,3-8,13-14,17-18H2,1-2H3
InChIKeyJKCQBLLFILUVES-UHFFFAOYSA-N
XLogP10.27
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.36
LogP ≤ 510.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-9,9-bis(2-ethyl-5-iodopentyl)fluorene-2-thiol?
The IUPAC name of 7-bromo-9,9-bis(2-ethyl-5-iodopentyl)fluorene-2-thiol (CID 134388505) is 7-bromo-9,9-bis(2-ethyl-5-iodopentyl)fluorene-2-thiol.
What is the SMILES notation for 7-bromo-9,9-bis(2-ethyl-5-iodopentyl)fluorene-2-thiol?
The canonical SMILES for 7-bromo-9,9-bis(2-ethyl-5-iodopentyl)fluorene-2-thiol is CCC(CCCI)CC1(CC(CC)CCCI)c2cc(S)ccc2-c2ccc(Br)cc21.
What is the InChIKey of 7-bromo-9,9-bis(2-ethyl-5-iodopentyl)fluorene-2-thiol?
The InChIKey is JKCQBLLFILUVES-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35BrI2S/c1-3-19(7-5-13-29)17-27(18-20(4-2)8-6-14-30)25-15-21(28)9-11-23(25)24-12-10-22(31)16-26(24)27/h9-12,15-16,19-20,31H,3-8,13-14,17-18H2,1-2H3.
What are the key properties of 7-bromo-9,9-bis(2-ethyl-5-iodopentyl)fluorene-2-thiol?
7-bromo-9,9-bis(2-ethyl-5-iodopentyl)fluorene-2-thiol has a molecular weight of 725.36 g/mol, XLogP of 10.27, 12 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-9,9-bis(2-ethyl-5-iodopentyl)fluorene-2-thiol is sourced from PubChem (CID 134388505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).