[(1S,4R,7aS)-4,7a-dimethyl-4-(phenylsulfanylmethyl)-2,5,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate

C25H30O3S2 — CID 11015705

IUPAC[(1S,4R,7aS)-4,7a-dimethyl-4-(phenylsulfanylmethyl)-2,5,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CC=C3[C@](C)(CSc4ccccc4)CCC[C@@]32C)cc1
InChIInChI=1S/C25H30O3S2/c1-19-10-12-21(13-11-19)30(26,27)28-23-15-14-22-24(2,16-7-17-25(22,23)3)18-29-20-8-5-4-6-9-20/h4-6,8-14,23H,7,15-18H2,1-3H3/t23-,24-,25-/m0/s1
InChIKeyCMQZLMRKCMZYLZ-SDHOMARFSA-N
MW442.65 g/mol
LogP6.39
Rot. Bonds6

About [(1S,4R,7aS)-4,7a-dimethyl-4-(phenylsulfanylmethyl)-2,5,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate

[(1S,4R,7aS)-4,7a-dimethyl-4-(phenylsulfanylmethyl)-2,5,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate (PubChem CID 11015705) has the molecular formula C25H30O3S2 and a molecular weight of 442.65 g/mol. Its IUPAC name is [(1S,4R,7aS)-4,7a-dimethyl-4-(phenylsulfanylmethyl)-2,5,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(1S,4R,7aS)-4,7a-dimethyl-4-(phenylsulfanylmethyl)-2,5,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate
PubChem CID11015705
Molecular FormulaC25H30O3S2
Molecular Weight442.65 g/mol
Exact Mass442.16
IUPAC Name[(1S,4R,7aS)-4,7a-dimethyl-4-(phenylsulfanylmethyl)-2,5,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CC=C3[C@](C)(CSc4ccccc4)CCC[C@@]32C)cc1
InChIInChI=1S/C25H30O3S2/c1-19-10-12-21(13-11-19)30(26,27)28-23-15-14-22-24(2,16-7-17-25(22,23)3)18-29-20-8-5-4-6-9-20/h4-6,8-14,23H,7,15-18H2,1-3H3/t23-,24-,25-/m0/s1
InChIKeyCMQZLMRKCMZYLZ-SDHOMARFSA-N
XLogP6.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.65
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1S,4R,7aS)-4,7a-dimethyl-4-(phenylsulfanylmethyl)-2,5,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate?
The IUPAC name of [(1S,4R,7aS)-4,7a-dimethyl-4-(phenylsulfanylmethyl)-2,5,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate (CID 11015705) is [(1S,4R,7aS)-4,7a-dimethyl-4-(phenylsulfanylmethyl)-2,5,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate.
What is the SMILES notation for [(1S,4R,7aS)-4,7a-dimethyl-4-(phenylsulfanylmethyl)-2,5,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate?
The canonical SMILES for [(1S,4R,7aS)-4,7a-dimethyl-4-(phenylsulfanylmethyl)-2,5,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)O[C@H]2CC=C3[C@](C)(CSc4ccccc4)CCC[C@@]32C)cc1.
What is the InChIKey of [(1S,4R,7aS)-4,7a-dimethyl-4-(phenylsulfanylmethyl)-2,5,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate?
The InChIKey is CMQZLMRKCMZYLZ-SDHOMARFSA-N. The full InChI is InChI=1S/C25H30O3S2/c1-19-10-12-21(13-11-19)30(26,27)28-23-15-14-22-24(2,16-7-17-25(22,23)3)18-29-20-8-5-4-6-9-20/h4-6,8-14,23H,7,15-18H2,1-3H3/t23-,24-,25-/m0/s1.
What are the key properties of [(1S,4R,7aS)-4,7a-dimethyl-4-(phenylsulfanylmethyl)-2,5,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate?
[(1S,4R,7aS)-4,7a-dimethyl-4-(phenylsulfanylmethyl)-2,5,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate has a molecular weight of 442.65 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,7aS)-4,7a-dimethyl-4-(phenylsulfanylmethyl)-2,5,6,7-tetrahydro-1H-inden-1-yl] 4-methylbenzenesulfonate is sourced from PubChem (CID 11015705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).