1,1,7,7-tetraethyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene-4-thiolate

C24H37S- — CID 102477634

IUPAC1,1,7,7-tetraethyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene-4-thiolate
SMILESCCC1(CC)CC(C)(C)c2c1cc1c(c2[S-])C(C)(C)CC1(CC)CC
InChIInChI=1S/C24H38S/c1-9-23(10-2)14-21(5,6)18-16(23)13-17-19(20(18)25)22(7,8)15-24(17,11-3)12-4/h13,25H,9-12,14-15H2,1-8H3/p-1
InChIKeyQAWLEUJIKWTYSQ-UHFFFAOYSA-M
MW357.63 g/mol
LogP7.07
Rot. Bonds4

About 1,1,7,7-tetraethyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene-4-thiolate

1,1,7,7-tetraethyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene-4-thiolate (PubChem CID 102477634) has the molecular formula C24H37S- and a molecular weight of 357.63 g/mol. Its IUPAC name is 1,1,7,7-tetraethyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene-4-thiolate.

Molecular Properties

Compound Name1,1,7,7-tetraethyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene-4-thiolate
PubChem CID102477634
Molecular FormulaC24H37S-
Molecular Weight357.63 g/mol
Exact Mass357.26
IUPAC Name1,1,7,7-tetraethyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene-4-thiolate
SMILESCCC1(CC)CC(C)(C)c2c1cc1c(c2[S-])C(C)(C)CC1(CC)CC
InChIInChI=1S/C24H38S/c1-9-23(10-2)14-21(5,6)18-16(23)13-17-19(20(18)25)22(7,8)15-24(17,11-3)12-4/h13,25H,9-12,14-15H2,1-8H3/p-1
InChIKeyQAWLEUJIKWTYSQ-UHFFFAOYSA-M
XLogP7.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.63
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

1,1,7,7-tetraethyl-4-iodo-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene
CID 132596556
CID 177395241
CID 177395241
2,4-bis[4-[4-(1,1,7,7-tetraethyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacen-4-yl)-N-[4-(1,1,7,7-tetraethyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacen-4-yl)phenyl]anilino]phenyl]cyclobutane-1,3-diolate
CID 164756189
dideuterio-(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)borane
CID 139116456
dimethoxy-(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)borane
CID 177455219
1,1,3,3-tetraethyl-5,6-dimethyl-2H-indene
CID 91073277
CID 136861252
CID 136861252
CID 136688256
CID 136688256
(E)-(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)-[(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)-thiophen-2-ylsilylidene]-thiophen-2-ylsilane
CID 101498985
CID 177412276
CID 177412276
1,1,7,7-tetraethyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene-4,8-dione
CID 139037270
dibromo-naphthalen-1-yl-(1,1,3,3,5,5,7,7-octaethyl-2,6-dihydro-s-indacen-4-yl)silane
CID 102529230

Frequently Asked Questions

What is the IUPAC name of 1,1,7,7-tetraethyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene-4-thiolate?
The IUPAC name of 1,1,7,7-tetraethyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene-4-thiolate (CID 102477634) is 1,1,7,7-tetraethyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene-4-thiolate.
What is the SMILES notation for 1,1,7,7-tetraethyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene-4-thiolate?
The canonical SMILES for 1,1,7,7-tetraethyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene-4-thiolate is CCC1(CC)CC(C)(C)c2c1cc1c(c2[S-])C(C)(C)CC1(CC)CC.
What is the InChIKey of 1,1,7,7-tetraethyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene-4-thiolate?
The InChIKey is QAWLEUJIKWTYSQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H38S/c1-9-23(10-2)14-21(5,6)18-16(23)13-17-19(20(18)25)22(7,8)15-24(17,11-3)12-4/h13,25H,9-12,14-15H2,1-8H3/p-1.
What are the key properties of 1,1,7,7-tetraethyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene-4-thiolate?
1,1,7,7-tetraethyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene-4-thiolate has a molecular weight of 357.63 g/mol, XLogP of 7.07, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,7,7-tetraethyl-3,3,5,5-tetramethyl-2,6-dihydro-s-indacene-4-thiolate is sourced from PubChem (CID 102477634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).