(1S,4S)-1-tert-butylsulfanyl-7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane

C14H24S — CID 101226517

IUPAC(1S,4S)-1-tert-butylsulfanyl-7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane
SMILESC=C1C[C@@H]2CC[C@@]1(SC(C)(C)C)C2(C)C
InChIInChI=1S/C14H24S/c1-10-9-11-7-8-14(10,13(11,5)6)15-12(2,3)4/h11H,1,7-9H2,2-6H3/t11-,14-/m0/s1
InChIKeyHGKDNSRIVLNYRW-FZMZJTMJSA-N
MW224.41 g/mol
LogP4.65
Rot. Bonds1

About (1S,4S)-1-tert-butylsulfanyl-7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane

(1S,4S)-1-tert-butylsulfanyl-7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane (PubChem CID 101226517) has the molecular formula C14H24S and a molecular weight of 224.41 g/mol. Its IUPAC name is (1S,4S)-1-tert-butylsulfanyl-7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,4S)-1-tert-butylsulfanyl-7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane
PubChem CID101226517
Molecular FormulaC14H24S
Molecular Weight224.41 g/mol
Exact Mass224.16
IUPAC Name(1S,4S)-1-tert-butylsulfanyl-7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane
SMILESC=C1C[C@@H]2CC[C@@]1(SC(C)(C)C)C2(C)C
InChIInChI=1S/C14H24S/c1-10-9-11-7-8-14(10,13(11,5)6)15-12(2,3)4/h11H,1,7-9H2,2-6H3/t11-,14-/m0/s1
InChIKeyHGKDNSRIVLNYRW-FZMZJTMJSA-N
XLogP4.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.41
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1S,4S)-1-butylsulfanyl-7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane
CID 101226516
(1R)-1,7,7-trimethyl-2-methylidenebicyclo[2.2.1]heptane
CID 162213995
(1R,4R)-7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carboxylic acid
CID 134995170
1-benzyl-7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane
CID 166504835
7,7-dimethyl-1-(sulfenatomethyl)bicyclo[2.2.1]heptan-2-one
CID 58100465
sulfane;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 174955464
(E,1S,4S)-1,7,7-trimethyl-N-[(E)-[(1S,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]bicyclo[2.2.1]heptan-2-imine
CID 124885950
(1S,4R)-1-ethenyl-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 11084219
1-tert-butyl-5,5-dimethylbicyclo[2.1.1]hexane
CID 166031080
methanol;1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 19002656
1,7-dimethyl-7-(trideuteriomethyl)bicyclo[2.2.1]heptan-2-one
CID 170691417
N-[(1S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]hydroxylamine
CID 45157399

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-1-tert-butylsulfanyl-7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane?
The IUPAC name of (1S,4S)-1-tert-butylsulfanyl-7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane (CID 101226517) is (1S,4S)-1-tert-butylsulfanyl-7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,4S)-1-tert-butylsulfanyl-7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane?
The canonical SMILES for (1S,4S)-1-tert-butylsulfanyl-7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane is C=C1C[C@@H]2CC[C@@]1(SC(C)(C)C)C2(C)C.
What is the InChIKey of (1S,4S)-1-tert-butylsulfanyl-7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane?
The InChIKey is HGKDNSRIVLNYRW-FZMZJTMJSA-N. The full InChI is InChI=1S/C14H24S/c1-10-9-11-7-8-14(10,13(11,5)6)15-12(2,3)4/h11H,1,7-9H2,2-6H3/t11-,14-/m0/s1.
What are the key properties of (1S,4S)-1-tert-butylsulfanyl-7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane?
(1S,4S)-1-tert-butylsulfanyl-7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane has a molecular weight of 224.41 g/mol, XLogP of 4.65, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-1-tert-butylsulfanyl-7,7-dimethyl-2-methylidenebicyclo[2.2.1]heptane is sourced from PubChem (CID 101226517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).