(3-butylsulfonyl-3,9-diazaspiro[5.5]undecan-11-yl)methanol

C14H28N2O3S — CID 74250206

IUPAC(3-butylsulfonyl-3,9-diazaspiro[5.5]undecan-11-yl)methanol
SMILESCCCCS(=O)(=O)N1CCC2(CCNCC2CO)CC1
InChIInChI=1S/C14H28N2O3S/c1-2-3-10-20(18,19)16-8-5-14(6-9-16)4-7-15-11-13(14)12-17/h13,15,17H,2-12H2,1H3
InChIKeyDJSPHCHMQBOXLA-UHFFFAOYSA-N
MW304.46 g/mol
LogP0.80
Rot. Bonds5

About (3-butylsulfonyl-3,9-diazaspiro[5.5]undecan-11-yl)methanol

(3-butylsulfonyl-3,9-diazaspiro[5.5]undecan-11-yl)methanol (PubChem CID 74250206) has the molecular formula C14H28N2O3S and a molecular weight of 304.46 g/mol. Its IUPAC name is (3-butylsulfonyl-3,9-diazaspiro[5.5]undecan-11-yl)methanol.

Molecular Properties

Compound Name(3-butylsulfonyl-3,9-diazaspiro[5.5]undecan-11-yl)methanol
PubChem CID74250206
Molecular FormulaC14H28N2O3S
Molecular Weight304.46 g/mol
Exact Mass304.18
IUPAC Name(3-butylsulfonyl-3,9-diazaspiro[5.5]undecan-11-yl)methanol
SMILESCCCCS(=O)(=O)N1CCC2(CCNCC2CO)CC1
InChIInChI=1S/C14H28N2O3S/c1-2-3-10-20(18,19)16-8-5-14(6-9-16)4-7-15-11-13(14)12-17/h13,15,17H,2-12H2,1H3
InChIKeyDJSPHCHMQBOXLA-UHFFFAOYSA-N
XLogP0.80
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-butylsulfonyl-3,9-diazaspiro[5.5]undecan-11-yl)methanol?
The IUPAC name of (3-butylsulfonyl-3,9-diazaspiro[5.5]undecan-11-yl)methanol (CID 74250206) is (3-butylsulfonyl-3,9-diazaspiro[5.5]undecan-11-yl)methanol.
What is the SMILES notation for (3-butylsulfonyl-3,9-diazaspiro[5.5]undecan-11-yl)methanol?
The canonical SMILES for (3-butylsulfonyl-3,9-diazaspiro[5.5]undecan-11-yl)methanol is CCCCS(=O)(=O)N1CCC2(CCNCC2CO)CC1.
What is the InChIKey of (3-butylsulfonyl-3,9-diazaspiro[5.5]undecan-11-yl)methanol?
The InChIKey is DJSPHCHMQBOXLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2O3S/c1-2-3-10-20(18,19)16-8-5-14(6-9-16)4-7-15-11-13(14)12-17/h13,15,17H,2-12H2,1H3.
What are the key properties of (3-butylsulfonyl-3,9-diazaspiro[5.5]undecan-11-yl)methanol?
(3-butylsulfonyl-3,9-diazaspiro[5.5]undecan-11-yl)methanol has a molecular weight of 304.46 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butylsulfonyl-3,9-diazaspiro[5.5]undecan-11-yl)methanol is sourced from PubChem (CID 74250206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).