2,7-ditert-butyl-9H-fluorene-9-carbodithioic acid

C22H26S2 — CID 86018504

IUPAC2,7-ditert-butyl-9H-fluorene-9-carbodithioic acid
SMILESCC(C)(C)c1ccc2c(c1)C(C(=S)S)c1cc(C(C)(C)C)ccc1-2
InChIInChI=1S/C22H26S2/c1-21(2,3)13-7-9-15-16-10-8-14(22(4,5)6)12-18(16)19(20(23)24)17(15)11-13/h7-12,19H,1-6H3,(H,23,24)
InChIKeyOHGFIGADJCREHN-UHFFFAOYSA-N
MW354.58 g/mol
LogP6.65
Rot. Bonds1

About 2,7-ditert-butyl-9H-fluorene-9-carbodithioic acid

2,7-ditert-butyl-9H-fluorene-9-carbodithioic acid (PubChem CID 86018504) has the molecular formula C22H26S2 and a molecular weight of 354.58 g/mol. Its IUPAC name is 2,7-ditert-butyl-9H-fluorene-9-carbodithioic acid.

Molecular Properties

Compound Name2,7-ditert-butyl-9H-fluorene-9-carbodithioic acid
PubChem CID86018504
Molecular FormulaC22H26S2
Molecular Weight354.58 g/mol
Exact Mass354.15
IUPAC Name2,7-ditert-butyl-9H-fluorene-9-carbodithioic acid
SMILESCC(C)(C)c1ccc2c(c1)C(C(=S)S)c1cc(C(C)(C)C)ccc1-2
InChIInChI=1S/C22H26S2/c1-21(2,3)13-7-9-15-16-10-8-14(22(4,5)6)12-18(16)19(20(23)24)17(15)11-13/h7-12,19H,1-6H3,(H,23,24)
InChIKeyOHGFIGADJCREHN-UHFFFAOYSA-N
XLogP6.65
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.58
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

carbanide;[(2,7-ditert-butyl-9H-fluoren-9-yl)-di(propan-2-yl)-λ5-phosphanylidene]azanide;titanium(4+)
CID 153420291
3,6-ditert-butyl-9-(2-methylprop-1-enylidene)fluorene
CID 163303664
2-(2-tert-butyl-9H-fluoren-9-yl)acetic acid
CID 82578898
2-[2-[2-(2,3,3a,7a-tetrahydro-1H-inden-2-yl)-4-tert-butylphenyl]-5-tert-butylphenyl]-2,3,3a,7a-tetrahydro-1H-indene
CID 140807096
2-(2-tert-butyl-7-fluoro-9H-fluoren-9-yl)ethanamine
CID 82579139
4-tert-butyl-1-chloro-2-cyclopropylbenzene
CID 122594497
3,6-ditert-butyl-N-methylfluoren-9-imine
CID 163743423
2,10-ditert-butyltetraphenylene
CID 159208403
(2,7-ditert-butyl-10,10-dihydroxy-9H-thioxanthen-9-yl)methanol
CID 57109855
2,7-ditert-butyl-9-[(2,7-ditert-butyl-4-methyl-9H-fluoren-9-yl)methyl]-4-methyl-9H-fluorene
CID 57267216
[2-(2,7-ditert-butyl-9H-fluoren-9-yl)phenyl]-imino-dimethyl-λ5-phosphane
CID 178003983
2,7-ditert-butyl-9-[cyclopenta-2,4-dien-1-yl(diphenyl)methyl]-9H-fluorene
CID 101338672

Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-9H-fluorene-9-carbodithioic acid?
The IUPAC name of 2,7-ditert-butyl-9H-fluorene-9-carbodithioic acid (CID 86018504) is 2,7-ditert-butyl-9H-fluorene-9-carbodithioic acid.
What is the SMILES notation for 2,7-ditert-butyl-9H-fluorene-9-carbodithioic acid?
The canonical SMILES for 2,7-ditert-butyl-9H-fluorene-9-carbodithioic acid is CC(C)(C)c1ccc2c(c1)C(C(=S)S)c1cc(C(C)(C)C)ccc1-2.
What is the InChIKey of 2,7-ditert-butyl-9H-fluorene-9-carbodithioic acid?
The InChIKey is OHGFIGADJCREHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26S2/c1-21(2,3)13-7-9-15-16-10-8-14(22(4,5)6)12-18(16)19(20(23)24)17(15)11-13/h7-12,19H,1-6H3,(H,23,24).
What are the key properties of 2,7-ditert-butyl-9H-fluorene-9-carbodithioic acid?
2,7-ditert-butyl-9H-fluorene-9-carbodithioic acid has a molecular weight of 354.58 g/mol, XLogP of 6.65, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-9H-fluorene-9-carbodithioic acid is sourced from PubChem (CID 86018504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).