9-ethyl-3,3,7,9-tetramethyl-2,4,4a,5,6,8,10,10a-octahydro-1H-benzo[8]annulene-7-thiol

C18H34S — CID 145173584

IUPAC9-ethyl-3,3,7,9-tetramethyl-2,4,4a,5,6,8,10,10a-octahydro-1H-benzo[8]annulene-7-thiol
SMILESCCC1(C)CC2CCC(C)(C)CC2CCC(C)(S)C1
InChIInChI=1S/C18H34S/c1-6-17(4)12-15-7-9-16(2,3)11-14(15)8-10-18(5,19)13-17/h14-15,19H,6-13H2,1-5H3
InChIKeyNASBLDJPQLXVGV-UHFFFAOYSA-N
MW282.54 g/mol
LogP6.11
Rot. Bonds1

About 9-ethyl-3,3,7,9-tetramethyl-2,4,4a,5,6,8,10,10a-octahydro-1H-benzo[8]annulene-7-thiol

9-ethyl-3,3,7,9-tetramethyl-2,4,4a,5,6,8,10,10a-octahydro-1H-benzo[8]annulene-7-thiol (PubChem CID 145173584) has the molecular formula C18H34S and a molecular weight of 282.54 g/mol. Its IUPAC name is 9-ethyl-3,3,7,9-tetramethyl-2,4,4a,5,6,8,10,10a-octahydro-1H-benzo[8]annulene-7-thiol.

Molecular Properties

Compound Name9-ethyl-3,3,7,9-tetramethyl-2,4,4a,5,6,8,10,10a-octahydro-1H-benzo[8]annulene-7-thiol
PubChem CID145173584
Molecular FormulaC18H34S
Molecular Weight282.54 g/mol
Exact Mass282.24
IUPAC Name9-ethyl-3,3,7,9-tetramethyl-2,4,4a,5,6,8,10,10a-octahydro-1H-benzo[8]annulene-7-thiol
SMILESCCC1(C)CC2CCC(C)(C)CC2CCC(C)(S)C1
InChIInChI=1S/C18H34S/c1-6-17(4)12-15-7-9-16(2,3)11-14(15)8-10-18(5,19)13-17/h14-15,19H,6-13H2,1-5H3
InChIKeyNASBLDJPQLXVGV-UHFFFAOYSA-N
XLogP6.11
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500282.54
LogP ≤ 56.11
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 9-ethyl-3,3,7,9-tetramethyl-2,4,4a,5,6,8,10,10a-octahydro-1H-benzo[8]annulene-7-thiol?
The IUPAC name of 9-ethyl-3,3,7,9-tetramethyl-2,4,4a,5,6,8,10,10a-octahydro-1H-benzo[8]annulene-7-thiol (CID 145173584) is 9-ethyl-3,3,7,9-tetramethyl-2,4,4a,5,6,8,10,10a-octahydro-1H-benzo[8]annulene-7-thiol.
What is the SMILES notation for 9-ethyl-3,3,7,9-tetramethyl-2,4,4a,5,6,8,10,10a-octahydro-1H-benzo[8]annulene-7-thiol?
The canonical SMILES for 9-ethyl-3,3,7,9-tetramethyl-2,4,4a,5,6,8,10,10a-octahydro-1H-benzo[8]annulene-7-thiol is CCC1(C)CC2CCC(C)(C)CC2CCC(C)(S)C1.
What is the InChIKey of 9-ethyl-3,3,7,9-tetramethyl-2,4,4a,5,6,8,10,10a-octahydro-1H-benzo[8]annulene-7-thiol?
The InChIKey is NASBLDJPQLXVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34S/c1-6-17(4)12-15-7-9-16(2,3)11-14(15)8-10-18(5,19)13-17/h14-15,19H,6-13H2,1-5H3.
What are the key properties of 9-ethyl-3,3,7,9-tetramethyl-2,4,4a,5,6,8,10,10a-octahydro-1H-benzo[8]annulene-7-thiol?
9-ethyl-3,3,7,9-tetramethyl-2,4,4a,5,6,8,10,10a-octahydro-1H-benzo[8]annulene-7-thiol has a molecular weight of 282.54 g/mol, XLogP of 6.11, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-3,3,7,9-tetramethyl-2,4,4a,5,6,8,10,10a-octahydro-1H-benzo[8]annulene-7-thiol is sourced from PubChem (CID 145173584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).