2-[7-(2-sulfanylpropan-2-yl)-9H-fluoren-2-yl]propane-2-thiol

C19H22S2 — CID 167021696

IUPAC2-[7-(2-sulfanylpropan-2-yl)-9H-fluoren-2-yl]propane-2-thiol
SMILESCC(C)(S)c1ccc2c(c1)Cc1cc(C(C)(C)S)ccc1-2
InChIInChI=1S/C19H22S2/c1-18(2,20)14-5-7-16-12(10-14)9-13-11-15(19(3,4)21)6-8-17(13)16/h5-8,10-11,20-21H,9H2,1-4H3
InChIKeyYBIDRCDOTAXIRD-UHFFFAOYSA-N
MW314.52 g/mol
LogP5.59
Rot. Bonds2

About 2-[7-(2-sulfanylpropan-2-yl)-9H-fluoren-2-yl]propane-2-thiol

2-[7-(2-sulfanylpropan-2-yl)-9H-fluoren-2-yl]propane-2-thiol (PubChem CID 167021696) has the molecular formula C19H22S2 and a molecular weight of 314.52 g/mol. Its IUPAC name is 2-[7-(2-sulfanylpropan-2-yl)-9H-fluoren-2-yl]propane-2-thiol.

Molecular Properties

Compound Name2-[7-(2-sulfanylpropan-2-yl)-9H-fluoren-2-yl]propane-2-thiol
PubChem CID167021696
Molecular FormulaC19H22S2
Molecular Weight314.52 g/mol
Exact Mass314.12
IUPAC Name2-[7-(2-sulfanylpropan-2-yl)-9H-fluoren-2-yl]propane-2-thiol
SMILESCC(C)(S)c1ccc2c(c1)Cc1cc(C(C)(C)S)ccc1-2
InChIInChI=1S/C19H22S2/c1-18(2,20)14-5-7-16-12(10-14)9-13-11-15(19(3,4)21)6-8-17(13)16/h5-8,10-11,20-21H,9H2,1-4H3
InChIKeyYBIDRCDOTAXIRD-UHFFFAOYSA-N
XLogP5.59
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.52
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-[7-(2-sulfanylpropan-2-yl)-9H-fluoren-2-yl]propane-2-thiol?
The IUPAC name of 2-[7-(2-sulfanylpropan-2-yl)-9H-fluoren-2-yl]propane-2-thiol (CID 167021696) is 2-[7-(2-sulfanylpropan-2-yl)-9H-fluoren-2-yl]propane-2-thiol.
What is the SMILES notation for 2-[7-(2-sulfanylpropan-2-yl)-9H-fluoren-2-yl]propane-2-thiol?
The canonical SMILES for 2-[7-(2-sulfanylpropan-2-yl)-9H-fluoren-2-yl]propane-2-thiol is CC(C)(S)c1ccc2c(c1)Cc1cc(C(C)(C)S)ccc1-2.
What is the InChIKey of 2-[7-(2-sulfanylpropan-2-yl)-9H-fluoren-2-yl]propane-2-thiol?
The InChIKey is YBIDRCDOTAXIRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22S2/c1-18(2,20)14-5-7-16-12(10-14)9-13-11-15(19(3,4)21)6-8-17(13)16/h5-8,10-11,20-21H,9H2,1-4H3.
What are the key properties of 2-[7-(2-sulfanylpropan-2-yl)-9H-fluoren-2-yl]propane-2-thiol?
2-[7-(2-sulfanylpropan-2-yl)-9H-fluoren-2-yl]propane-2-thiol has a molecular weight of 314.52 g/mol, XLogP of 5.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(2-sulfanylpropan-2-yl)-9H-fluoren-2-yl]propane-2-thiol is sourced from PubChem (CID 167021696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).