N-[(1R)-4-isocyano-2,3-dihydro-1H-inden-1-yl]-2-methylpropane-2-sulfinamide

C14H18N2OS — CID 140616035

IUPACN-[(1R)-4-isocyano-2,3-dihydro-1H-inden-1-yl]-2-methylpropane-2-sulfinamide
SMILES[C-]#[N+]c1cccc2c1CC[C@H]2NS(=O)C(C)(C)C
InChIInChI=1S/C14H18N2OS/c1-14(2,3)18(17)16-13-9-8-11-10(13)6-5-7-12(11)15-4/h5-7,13,16H,8-9H2,1-3H3/t13-,18?/m1/s1
InChIKeyBLYQOXKZUATWME-YJJYDOSJSA-N
MW262.38 g/mol
LogP3.28
Rot. Bonds2

About N-[(1R)-4-isocyano-2,3-dihydro-1H-inden-1-yl]-2-methylpropane-2-sulfinamide

N-[(1R)-4-isocyano-2,3-dihydro-1H-inden-1-yl]-2-methylpropane-2-sulfinamide (PubChem CID 140616035) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is N-[(1R)-4-isocyano-2,3-dihydro-1H-inden-1-yl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound NameN-[(1R)-4-isocyano-2,3-dihydro-1H-inden-1-yl]-2-methylpropane-2-sulfinamide
PubChem CID140616035
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC NameN-[(1R)-4-isocyano-2,3-dihydro-1H-inden-1-yl]-2-methylpropane-2-sulfinamide
SMILES[C-]#[N+]c1cccc2c1CC[C@H]2NS(=O)C(C)(C)C
InChIInChI=1S/C14H18N2OS/c1-14(2,3)18(17)16-13-9-8-11-10(13)6-5-7-12(11)15-4/h5-7,13,16H,8-9H2,1-3H3/t13-,18?/m1/s1
InChIKeyBLYQOXKZUATWME-YJJYDOSJSA-N
XLogP3.28
TPSA33.46 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-4-isocyano-2,3-dihydro-1H-inden-1-yl]-2-methylpropane-2-sulfinamide?
The IUPAC name of N-[(1R)-4-isocyano-2,3-dihydro-1H-inden-1-yl]-2-methylpropane-2-sulfinamide (CID 140616035) is N-[(1R)-4-isocyano-2,3-dihydro-1H-inden-1-yl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for N-[(1R)-4-isocyano-2,3-dihydro-1H-inden-1-yl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for N-[(1R)-4-isocyano-2,3-dihydro-1H-inden-1-yl]-2-methylpropane-2-sulfinamide is [C-]#[N+]c1cccc2c1CC[C@H]2NS(=O)C(C)(C)C.
What is the InChIKey of N-[(1R)-4-isocyano-2,3-dihydro-1H-inden-1-yl]-2-methylpropane-2-sulfinamide?
The InChIKey is BLYQOXKZUATWME-YJJYDOSJSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-14(2,3)18(17)16-13-9-8-11-10(13)6-5-7-12(11)15-4/h5-7,13,16H,8-9H2,1-3H3/t13-,18?/m1/s1.
What are the key properties of N-[(1R)-4-isocyano-2,3-dihydro-1H-inden-1-yl]-2-methylpropane-2-sulfinamide?
N-[(1R)-4-isocyano-2,3-dihydro-1H-inden-1-yl]-2-methylpropane-2-sulfinamide has a molecular weight of 262.38 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-4-isocyano-2,3-dihydro-1H-inden-1-yl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 140616035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).