6,8-dimethyl-2-propan-2-yl-4,4a,5,6,7,8,9,10,11,11a-decahydro-3H-cyclonona[c]pyridine-1-thione

C17H31NS — CID 166684643

IUPAC6,8-dimethyl-2-propan-2-yl-4,4a,5,6,7,8,9,10,11,11a-decahydro-3H-cyclonona[c]pyridine-1-thione
SMILESCC1CCCC2C(=S)N(C(C)C)CCC2CC(C)C1
InChIInChI=1S/C17H31NS/c1-12(2)18-9-8-15-11-14(4)10-13(3)6-5-7-16(15)17(18)19/h12-16H,5-11H2,1-4H3
InChIKeyCQNKAQCIUMRLJO-UHFFFAOYSA-N
MW281.51 g/mol
LogP4.90
Rot. Bonds1

About 6,8-dimethyl-2-propan-2-yl-4,4a,5,6,7,8,9,10,11,11a-decahydro-3H-cyclonona[c]pyridine-1-thione

6,8-dimethyl-2-propan-2-yl-4,4a,5,6,7,8,9,10,11,11a-decahydro-3H-cyclonona[c]pyridine-1-thione (PubChem CID 166684643) has the molecular formula C17H31NS and a molecular weight of 281.51 g/mol. Its IUPAC name is 6,8-dimethyl-2-propan-2-yl-4,4a,5,6,7,8,9,10,11,11a-decahydro-3H-cyclonona[c]pyridine-1-thione.

Molecular Properties

Compound Name6,8-dimethyl-2-propan-2-yl-4,4a,5,6,7,8,9,10,11,11a-decahydro-3H-cyclonona[c]pyridine-1-thione
PubChem CID166684643
Molecular FormulaC17H31NS
Molecular Weight281.51 g/mol
Exact Mass281.22
IUPAC Name6,8-dimethyl-2-propan-2-yl-4,4a,5,6,7,8,9,10,11,11a-decahydro-3H-cyclonona[c]pyridine-1-thione
SMILESCC1CCCC2C(=S)N(C(C)C)CCC2CC(C)C1
InChIInChI=1S/C17H31NS/c1-12(2)18-9-8-15-11-14(4)10-13(3)6-5-7-16(15)17(18)19/h12-16H,5-11H2,1-4H3
InChIKeyCQNKAQCIUMRLJO-UHFFFAOYSA-N
XLogP4.90
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.51
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-2-propan-2-yl-4,4a,5,6,7,8,9,10,11,11a-decahydro-3H-cyclonona[c]pyridine-1-thione?
The IUPAC name of 6,8-dimethyl-2-propan-2-yl-4,4a,5,6,7,8,9,10,11,11a-decahydro-3H-cyclonona[c]pyridine-1-thione (CID 166684643) is 6,8-dimethyl-2-propan-2-yl-4,4a,5,6,7,8,9,10,11,11a-decahydro-3H-cyclonona[c]pyridine-1-thione.
What is the SMILES notation for 6,8-dimethyl-2-propan-2-yl-4,4a,5,6,7,8,9,10,11,11a-decahydro-3H-cyclonona[c]pyridine-1-thione?
The canonical SMILES for 6,8-dimethyl-2-propan-2-yl-4,4a,5,6,7,8,9,10,11,11a-decahydro-3H-cyclonona[c]pyridine-1-thione is CC1CCCC2C(=S)N(C(C)C)CCC2CC(C)C1.
What is the InChIKey of 6,8-dimethyl-2-propan-2-yl-4,4a,5,6,7,8,9,10,11,11a-decahydro-3H-cyclonona[c]pyridine-1-thione?
The InChIKey is CQNKAQCIUMRLJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NS/c1-12(2)18-9-8-15-11-14(4)10-13(3)6-5-7-16(15)17(18)19/h12-16H,5-11H2,1-4H3.
What are the key properties of 6,8-dimethyl-2-propan-2-yl-4,4a,5,6,7,8,9,10,11,11a-decahydro-3H-cyclonona[c]pyridine-1-thione?
6,8-dimethyl-2-propan-2-yl-4,4a,5,6,7,8,9,10,11,11a-decahydro-3H-cyclonona[c]pyridine-1-thione has a molecular weight of 281.51 g/mol, XLogP of 4.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dimethyl-2-propan-2-yl-4,4a,5,6,7,8,9,10,11,11a-decahydro-3H-cyclonona[c]pyridine-1-thione is sourced from PubChem (CID 166684643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).