(4aS,8aS)-6-[1-isocyano-1-(4-methylphenyl)sulfonylethyl]-8a-methyl-2,3,4,4a,7,8-hexahydro-1H-naphthalene

C21H27NO2S — CID 10021256

IUPAC(4aS,8aS)-6-[1-isocyano-1-(4-methylphenyl)sulfonylethyl]-8a-methyl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
SMILES[C-]#[N+]C(C)(C1=C[C@@H]2CCCC[C@@]2(C)CC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H27NO2S/c1-16-8-10-19(11-9-16)25(23,24)21(3,22-4)18-12-14-20(2)13-6-5-7-17(20)15-18/h8-11,15,17H,5-7,12-14H2,1-3H3/t17-,20-,21?/m0/s1
InChIKeyDOGQZDHLHKQPLL-LTGDSAQFSA-N
MW357.52 g/mol
LogP5.32
Rot. Bonds3

About (4aS,8aS)-6-[1-isocyano-1-(4-methylphenyl)sulfonylethyl]-8a-methyl-2,3,4,4a,7,8-hexahydro-1H-naphthalene

(4aS,8aS)-6-[1-isocyano-1-(4-methylphenyl)sulfonylethyl]-8a-methyl-2,3,4,4a,7,8-hexahydro-1H-naphthalene (PubChem CID 10021256) has the molecular formula C21H27NO2S and a molecular weight of 357.52 g/mol. Its IUPAC name is (4aS,8aS)-6-[1-isocyano-1-(4-methylphenyl)sulfonylethyl]-8a-methyl-2,3,4,4a,7,8-hexahydro-1H-naphthalene.

Molecular Properties

Compound Name(4aS,8aS)-6-[1-isocyano-1-(4-methylphenyl)sulfonylethyl]-8a-methyl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
PubChem CID10021256
Molecular FormulaC21H27NO2S
Molecular Weight357.52 g/mol
Exact Mass357.18
IUPAC Name(4aS,8aS)-6-[1-isocyano-1-(4-methylphenyl)sulfonylethyl]-8a-methyl-2,3,4,4a,7,8-hexahydro-1H-naphthalene
SMILES[C-]#[N+]C(C)(C1=C[C@@H]2CCCC[C@@]2(C)CC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H27NO2S/c1-16-8-10-19(11-9-16)25(23,24)21(3,22-4)18-12-14-20(2)13-6-5-7-17(20)15-18/h8-11,15,17H,5-7,12-14H2,1-3H3/t17-,20-,21?/m0/s1
InChIKeyDOGQZDHLHKQPLL-LTGDSAQFSA-N
XLogP5.32
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.52
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-6-[1-isocyano-1-(4-methylphenyl)sulfonylethyl]-8a-methyl-2,3,4,4a,7,8-hexahydro-1H-naphthalene?
The IUPAC name of (4aS,8aS)-6-[1-isocyano-1-(4-methylphenyl)sulfonylethyl]-8a-methyl-2,3,4,4a,7,8-hexahydro-1H-naphthalene (CID 10021256) is (4aS,8aS)-6-[1-isocyano-1-(4-methylphenyl)sulfonylethyl]-8a-methyl-2,3,4,4a,7,8-hexahydro-1H-naphthalene.
What is the SMILES notation for (4aS,8aS)-6-[1-isocyano-1-(4-methylphenyl)sulfonylethyl]-8a-methyl-2,3,4,4a,7,8-hexahydro-1H-naphthalene?
The canonical SMILES for (4aS,8aS)-6-[1-isocyano-1-(4-methylphenyl)sulfonylethyl]-8a-methyl-2,3,4,4a,7,8-hexahydro-1H-naphthalene is [C-]#[N+]C(C)(C1=C[C@@H]2CCCC[C@@]2(C)CC1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (4aS,8aS)-6-[1-isocyano-1-(4-methylphenyl)sulfonylethyl]-8a-methyl-2,3,4,4a,7,8-hexahydro-1H-naphthalene?
The InChIKey is DOGQZDHLHKQPLL-LTGDSAQFSA-N. The full InChI is InChI=1S/C21H27NO2S/c1-16-8-10-19(11-9-16)25(23,24)21(3,22-4)18-12-14-20(2)13-6-5-7-17(20)15-18/h8-11,15,17H,5-7,12-14H2,1-3H3/t17-,20-,21?/m0/s1.
What are the key properties of (4aS,8aS)-6-[1-isocyano-1-(4-methylphenyl)sulfonylethyl]-8a-methyl-2,3,4,4a,7,8-hexahydro-1H-naphthalene?
(4aS,8aS)-6-[1-isocyano-1-(4-methylphenyl)sulfonylethyl]-8a-methyl-2,3,4,4a,7,8-hexahydro-1H-naphthalene has a molecular weight of 357.52 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-6-[1-isocyano-1-(4-methylphenyl)sulfonylethyl]-8a-methyl-2,3,4,4a,7,8-hexahydro-1H-naphthalene is sourced from PubChem (CID 10021256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).