(1S,2R,4R)-2-(benzenesulfonyl)-2-ethyl-3-methylidenebicyclo[2.2.1]heptane

C16H20O2S — CID 100975056

IUPAC(1S,2R,4R)-2-(benzenesulfonyl)-2-ethyl-3-methylidenebicyclo[2.2.1]heptane
SMILESC=C1[C@@H]2CC[C@@H](C2)[C@@]1(CC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H20O2S/c1-3-16(12(2)13-9-10-14(16)11-13)19(17,18)15-7-5-4-6-8-15/h4-8,13-14H,2-3,9-11H2,1H3/t13-,14+,16+/m1/s1
InChIKeyNDOHFGPETWWHTO-YCPHGPKFSA-N
MW276.40 g/mol
LogP3.60
Rot. Bonds3

About (1S,2R,4R)-2-(benzenesulfonyl)-2-ethyl-3-methylidenebicyclo[2.2.1]heptane

(1S,2R,4R)-2-(benzenesulfonyl)-2-ethyl-3-methylidenebicyclo[2.2.1]heptane (PubChem CID 100975056) has the molecular formula C16H20O2S and a molecular weight of 276.40 g/mol. Its IUPAC name is (1S,2R,4R)-2-(benzenesulfonyl)-2-ethyl-3-methylidenebicyclo[2.2.1]heptane.

Molecular Properties

Compound Name(1S,2R,4R)-2-(benzenesulfonyl)-2-ethyl-3-methylidenebicyclo[2.2.1]heptane
PubChem CID100975056
Molecular FormulaC16H20O2S
Molecular Weight276.40 g/mol
Exact Mass276.12
IUPAC Name(1S,2R,4R)-2-(benzenesulfonyl)-2-ethyl-3-methylidenebicyclo[2.2.1]heptane
SMILESC=C1[C@@H]2CC[C@@H](C2)[C@@]1(CC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H20O2S/c1-3-16(12(2)13-9-10-14(16)11-13)19(17,18)15-7-5-4-6-8-15/h4-8,13-14H,2-3,9-11H2,1H3/t13-,14+,16+/m1/s1
InChIKeyNDOHFGPETWWHTO-YCPHGPKFSA-N
XLogP3.60
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R)-2-(benzenesulfonyl)-2-ethyl-3-methylidenebicyclo[2.2.1]heptane?
The IUPAC name of (1S,2R,4R)-2-(benzenesulfonyl)-2-ethyl-3-methylidenebicyclo[2.2.1]heptane (CID 100975056) is (1S,2R,4R)-2-(benzenesulfonyl)-2-ethyl-3-methylidenebicyclo[2.2.1]heptane.
What is the SMILES notation for (1S,2R,4R)-2-(benzenesulfonyl)-2-ethyl-3-methylidenebicyclo[2.2.1]heptane?
The canonical SMILES for (1S,2R,4R)-2-(benzenesulfonyl)-2-ethyl-3-methylidenebicyclo[2.2.1]heptane is C=C1[C@@H]2CC[C@@H](C2)[C@@]1(CC)S(=O)(=O)c1ccccc1.
What is the InChIKey of (1S,2R,4R)-2-(benzenesulfonyl)-2-ethyl-3-methylidenebicyclo[2.2.1]heptane?
The InChIKey is NDOHFGPETWWHTO-YCPHGPKFSA-N. The full InChI is InChI=1S/C16H20O2S/c1-3-16(12(2)13-9-10-14(16)11-13)19(17,18)15-7-5-4-6-8-15/h4-8,13-14H,2-3,9-11H2,1H3/t13-,14+,16+/m1/s1.
What are the key properties of (1S,2R,4R)-2-(benzenesulfonyl)-2-ethyl-3-methylidenebicyclo[2.2.1]heptane?
(1S,2R,4R)-2-(benzenesulfonyl)-2-ethyl-3-methylidenebicyclo[2.2.1]heptane has a molecular weight of 276.40 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R)-2-(benzenesulfonyl)-2-ethyl-3-methylidenebicyclo[2.2.1]heptane is sourced from PubChem (CID 100975056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).