6-[bis[(3-tert-butylsulfinylcyclopentyl)methyl]amino]hexan-1-ol

C26H51NO3S2 — CID 123543672

IUPAC6-[bis[(3-tert-butylsulfinylcyclopentyl)methyl]amino]hexan-1-ol
SMILESCC(C)(C)S(=O)C1CCC(CN(CCCCCCO)CC2CCC(S(=O)C(C)(C)C)C2)C1
InChIInChI=1S/C26H51NO3S2/c1-25(2,3)31(29)23-13-11-21(17-23)19-27(15-9-7-8-10-16-28)20-22-12-14-24(18-22)32(30)26(4,5)6/h21-24,28H,7-20H2,1-6H3
InChIKeyWDYUZBKOEQHSSC-UHFFFAOYSA-N
MW489.83 g/mol
LogP5.27
Rot. Bonds12

About 6-[bis[(3-tert-butylsulfinylcyclopentyl)methyl]amino]hexan-1-ol

6-[bis[(3-tert-butylsulfinylcyclopentyl)methyl]amino]hexan-1-ol (PubChem CID 123543672) has the molecular formula C26H51NO3S2 and a molecular weight of 489.83 g/mol. Its IUPAC name is 6-[bis[(3-tert-butylsulfinylcyclopentyl)methyl]amino]hexan-1-ol.

Molecular Properties

Compound Name6-[bis[(3-tert-butylsulfinylcyclopentyl)methyl]amino]hexan-1-ol
PubChem CID123543672
Molecular FormulaC26H51NO3S2
Molecular Weight489.83 g/mol
Exact Mass489.33
IUPAC Name6-[bis[(3-tert-butylsulfinylcyclopentyl)methyl]amino]hexan-1-ol
SMILESCC(C)(C)S(=O)C1CCC(CN(CCCCCCO)CC2CCC(S(=O)C(C)(C)C)C2)C1
InChIInChI=1S/C26H51NO3S2/c1-25(2,3)31(29)23-13-11-21(17-23)19-27(15-9-7-8-10-16-28)20-22-12-14-24(18-22)32(30)26(4,5)6/h21-24,28H,7-20H2,1-6H3
InChIKeyWDYUZBKOEQHSSC-UHFFFAOYSA-N
XLogP5.27
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.83
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[bis[(3-tert-butylsulfinylcyclopentyl)methyl]amino]hexan-1-ol?
The IUPAC name of 6-[bis[(3-tert-butylsulfinylcyclopentyl)methyl]amino]hexan-1-ol (CID 123543672) is 6-[bis[(3-tert-butylsulfinylcyclopentyl)methyl]amino]hexan-1-ol.
What is the SMILES notation for 6-[bis[(3-tert-butylsulfinylcyclopentyl)methyl]amino]hexan-1-ol?
The canonical SMILES for 6-[bis[(3-tert-butylsulfinylcyclopentyl)methyl]amino]hexan-1-ol is CC(C)(C)S(=O)C1CCC(CN(CCCCCCO)CC2CCC(S(=O)C(C)(C)C)C2)C1.
What is the InChIKey of 6-[bis[(3-tert-butylsulfinylcyclopentyl)methyl]amino]hexan-1-ol?
The InChIKey is WDYUZBKOEQHSSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51NO3S2/c1-25(2,3)31(29)23-13-11-21(17-23)19-27(15-9-7-8-10-16-28)20-22-12-14-24(18-22)32(30)26(4,5)6/h21-24,28H,7-20H2,1-6H3.
What are the key properties of 6-[bis[(3-tert-butylsulfinylcyclopentyl)methyl]amino]hexan-1-ol?
6-[bis[(3-tert-butylsulfinylcyclopentyl)methyl]amino]hexan-1-ol has a molecular weight of 489.83 g/mol, XLogP of 5.27, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[bis[(3-tert-butylsulfinylcyclopentyl)methyl]amino]hexan-1-ol is sourced from PubChem (CID 123543672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).