8-isothiocyanato-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one

C16H23NOS — CID 56661048

IUPAC8-isothiocyanato-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
SMILESCC1=CC2C(C(C)C)CCC(C)(N=C=S)C2CC1=O
InChIInChI=1S/C16H23NOS/c1-10(2)12-5-6-16(4,17-9-19)14-8-15(18)11(3)7-13(12)14/h7,10,12-14H,5-6,8H2,1-4H3
InChIKeyODUZQPVIXXXOEL-UHFFFAOYSA-N
MW277.43 g/mol
LogP4.07
Rot. Bonds2

About 8-isothiocyanato-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one

8-isothiocyanato-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one (PubChem CID 56661048) has the molecular formula C16H23NOS and a molecular weight of 277.43 g/mol. Its IUPAC name is 8-isothiocyanato-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one.

Molecular Properties

Compound Name8-isothiocyanato-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
PubChem CID56661048
Molecular FormulaC16H23NOS
Molecular Weight277.43 g/mol
Exact Mass277.15
IUPAC Name8-isothiocyanato-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
SMILESCC1=CC2C(C(C)C)CCC(C)(N=C=S)C2CC1=O
InChIInChI=1S/C16H23NOS/c1-10(2)12-5-6-16(4,17-9-19)14-8-15(18)11(3)7-13(12)14/h7,10,12-14H,5-6,8H2,1-4H3
InChIKeyODUZQPVIXXXOEL-UHFFFAOYSA-N
XLogP4.07
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-isothiocyanato-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one?
The IUPAC name of 8-isothiocyanato-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one (CID 56661048) is 8-isothiocyanato-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one.
What is the SMILES notation for 8-isothiocyanato-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one?
The canonical SMILES for 8-isothiocyanato-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one is CC1=CC2C(C(C)C)CCC(C)(N=C=S)C2CC1=O.
What is the InChIKey of 8-isothiocyanato-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one?
The InChIKey is ODUZQPVIXXXOEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NOS/c1-10(2)12-5-6-16(4,17-9-19)14-8-15(18)11(3)7-13(12)14/h7,10,12-14H,5-6,8H2,1-4H3.
What are the key properties of 8-isothiocyanato-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one?
8-isothiocyanato-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one has a molecular weight of 277.43 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-isothiocyanato-3,8-dimethyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one is sourced from PubChem (CID 56661048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).