1-isothiocyanato-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane

C11H15NS — CID 139815055

IUPAC1-isothiocyanato-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane
SMILESC=C1C2CCC(N=C=S)(C2)C1(C)C
InChIInChI=1S/C11H15NS/c1-8-9-4-5-11(6-9,12-7-13)10(8,2)3/h9H,1,4-6H2,2-3H3
InChIKeyDBLZGQCQUCLYPM-UHFFFAOYSA-N
MW193.31 g/mol
LogP3.22
Rot. Bonds1

About 1-isothiocyanato-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane

1-isothiocyanato-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane (PubChem CID 139815055) has the molecular formula C11H15NS and a molecular weight of 193.31 g/mol. Its IUPAC name is 1-isothiocyanato-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane.

Molecular Properties

Compound Name1-isothiocyanato-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane
PubChem CID139815055
Molecular FormulaC11H15NS
Molecular Weight193.31 g/mol
Exact Mass193.09
IUPAC Name1-isothiocyanato-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane
SMILESC=C1C2CCC(N=C=S)(C2)C1(C)C
InChIInChI=1S/C11H15NS/c1-8-9-4-5-11(6-9,12-7-13)10(8,2)3/h9H,1,4-6H2,2-3H3
InChIKeyDBLZGQCQUCLYPM-UHFFFAOYSA-N
XLogP3.22
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.31
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptan-1-amine
CID 21387451
1-[(2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)sulfonyl]-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane
CID 175728927
(2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl) 2-methylprop-2-enoate
CID 140650831
N-(2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)acetamide
CID 15226169
(2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)methyl acetate
CID 155673445
1-isothiocyanatobicyclo[2.2.1]heptane
CID 57048175
N-[(2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl)methylideneamino]-1,3-thiazol-2-amine
CID 162715201
1-[(1S,4S)-2,2-dimethyl-3-methylidene-1-bicyclo[2.2.1]heptanyl]-3-phenylpropan-1-one
CID 162827825
1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentan-1-ol
CID 3016494
trans-(1R,3R)-1-methyl-2-methylidene-3-prop-1-en-2-ylcyclopentan-1-ol
CID 6571539
(2S,4aR,8R,8aR)-8-isothiocyanato-4a,8-dimethyl-2-prop-1-en-2-yl-3,4,5,6,7,8a-hexahydro-1H-naphthalen-2-ol
CID 25179335
(3R,5S)-1-methyl-4-methylideneadamantane
CID 10034924

Frequently Asked Questions

What is the IUPAC name of 1-isothiocyanato-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane?
The IUPAC name of 1-isothiocyanato-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane (CID 139815055) is 1-isothiocyanato-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane.
What is the SMILES notation for 1-isothiocyanato-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane?
The canonical SMILES for 1-isothiocyanato-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane is C=C1C2CCC(N=C=S)(C2)C1(C)C.
What is the InChIKey of 1-isothiocyanato-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane?
The InChIKey is DBLZGQCQUCLYPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NS/c1-8-9-4-5-11(6-9,12-7-13)10(8,2)3/h9H,1,4-6H2,2-3H3.
What are the key properties of 1-isothiocyanato-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane?
1-isothiocyanato-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane has a molecular weight of 193.31 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isothiocyanato-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane is sourced from PubChem (CID 139815055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).