(S)-N-(5,5-dimethyl-6,7-dihydro-1-benzofuran-4-ylidene)-2-methylpropane-2-sulfinamide

C14H21NO2S — CID 137479616

IUPAC(S)-N-(5,5-dimethyl-6,7-dihydro-1-benzofuran-4-ylidene)-2-methylpropane-2-sulfinamide
SMILESCC1(C)CCc2occc2C1=N[S@@](=O)C(C)(C)C
InChIInChI=1S/C14H21NO2S/c1-13(2,3)18(16)15-12-10-7-9-17-11(10)6-8-14(12,4)5/h7,9H,6,8H2,1-5H3/t18-/m0/s1
InChIKeyPBBQVZMFYZMCEE-SFHVURJKSA-N
MW267.39 g/mol
LogP3.50
Rot. Bonds1

About (S)-N-(5,5-dimethyl-6,7-dihydro-1-benzofuran-4-ylidene)-2-methylpropane-2-sulfinamide

(S)-N-(5,5-dimethyl-6,7-dihydro-1-benzofuran-4-ylidene)-2-methylpropane-2-sulfinamide (PubChem CID 137479616) has the molecular formula C14H21NO2S and a molecular weight of 267.39 g/mol. Its IUPAC name is (S)-N-(5,5-dimethyl-6,7-dihydro-1-benzofuran-4-ylidene)-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-(5,5-dimethyl-6,7-dihydro-1-benzofuran-4-ylidene)-2-methylpropane-2-sulfinamide
PubChem CID137479616
Molecular FormulaC14H21NO2S
Molecular Weight267.39 g/mol
Exact Mass267.13
IUPAC Name(S)-N-(5,5-dimethyl-6,7-dihydro-1-benzofuran-4-ylidene)-2-methylpropane-2-sulfinamide
SMILESCC1(C)CCc2occc2C1=N[S@@](=O)C(C)(C)C
InChIInChI=1S/C14H21NO2S/c1-13(2,3)18(16)15-12-10-7-9-17-11(10)6-8-14(12,4)5/h7,9H,6,8H2,1-5H3/t18-/m0/s1
InChIKeyPBBQVZMFYZMCEE-SFHVURJKSA-N
XLogP3.50
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.39
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (S)-N-(5,5-dimethyl-6,7-dihydro-1-benzofuran-4-ylidene)-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-(5,5-dimethyl-6,7-dihydro-1-benzofuran-4-ylidene)-2-methylpropane-2-sulfinamide (CID 137479616) is (S)-N-(5,5-dimethyl-6,7-dihydro-1-benzofuran-4-ylidene)-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-(5,5-dimethyl-6,7-dihydro-1-benzofuran-4-ylidene)-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-(5,5-dimethyl-6,7-dihydro-1-benzofuran-4-ylidene)-2-methylpropane-2-sulfinamide is CC1(C)CCc2occc2C1=N[S@@](=O)C(C)(C)C.
What is the InChIKey of (S)-N-(5,5-dimethyl-6,7-dihydro-1-benzofuran-4-ylidene)-2-methylpropane-2-sulfinamide?
The InChIKey is PBBQVZMFYZMCEE-SFHVURJKSA-N. The full InChI is InChI=1S/C14H21NO2S/c1-13(2,3)18(16)15-12-10-7-9-17-11(10)6-8-14(12,4)5/h7,9H,6,8H2,1-5H3/t18-/m0/s1.
What are the key properties of (S)-N-(5,5-dimethyl-6,7-dihydro-1-benzofuran-4-ylidene)-2-methylpropane-2-sulfinamide?
(S)-N-(5,5-dimethyl-6,7-dihydro-1-benzofuran-4-ylidene)-2-methylpropane-2-sulfinamide has a molecular weight of 267.39 g/mol, XLogP of 3.50, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-(5,5-dimethyl-6,7-dihydro-1-benzofuran-4-ylidene)-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 137479616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).