1-(8-butylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-2-methylpropan-1-one

C15H28N2O3S2 — CID 5116310

IUPAC1-(8-butylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-2-methylpropan-1-one
SMILESCCCCS(=O)(=O)N1CCC2(CC1)SCCN2C(=O)C(C)C
InChIInChI=1S/C15H28N2O3S2/c1-4-5-12-22(19,20)16-8-6-15(7-9-16)17(10-11-21-15)14(18)13(2)3/h13H,4-12H2,1-3H3
InChIKeyBHYYDWSCCKAWKF-UHFFFAOYSA-N
MW348.53 g/mol
LogP2.14
Rot. Bonds5

About 1-(8-butylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-2-methylpropan-1-one

1-(8-butylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-2-methylpropan-1-one (PubChem CID 5116310) has the molecular formula C15H28N2O3S2 and a molecular weight of 348.53 g/mol. Its IUPAC name is 1-(8-butylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(8-butylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-2-methylpropan-1-one
PubChem CID5116310
Molecular FormulaC15H28N2O3S2
Molecular Weight348.53 g/mol
Exact Mass348.15
IUPAC Name1-(8-butylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-2-methylpropan-1-one
SMILESCCCCS(=O)(=O)N1CCC2(CC1)SCCN2C(=O)C(C)C
InChIInChI=1S/C15H28N2O3S2/c1-4-5-12-22(19,20)16-8-6-15(7-9-16)17(10-11-21-15)14(18)13(2)3/h13H,4-12H2,1-3H3
InChIKeyBHYYDWSCCKAWKF-UHFFFAOYSA-N
XLogP2.14
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.53
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(8-butylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(8-butylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-2-methylpropan-1-one (CID 5116310) is 1-(8-butylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(8-butylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(8-butylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-2-methylpropan-1-one is CCCCS(=O)(=O)N1CCC2(CC1)SCCN2C(=O)C(C)C.
What is the InChIKey of 1-(8-butylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-2-methylpropan-1-one?
The InChIKey is BHYYDWSCCKAWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O3S2/c1-4-5-12-22(19,20)16-8-6-15(7-9-16)17(10-11-21-15)14(18)13(2)3/h13H,4-12H2,1-3H3.
What are the key properties of 1-(8-butylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-2-methylpropan-1-one?
1-(8-butylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-2-methylpropan-1-one has a molecular weight of 348.53 g/mol, XLogP of 2.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-butylsulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl)-2-methylpropan-1-one is sourced from PubChem (CID 5116310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).