1-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfonyl)butan-2-amine

C13H25NO3S2 — CID 81193985

IUPAC1-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfonyl)butan-2-amine
SMILESCCC(N)CS(=O)(=O)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C13H25NO3S2/c1-2-11(14)10-19(15,16)12-3-6-17-13(9-12)4-7-18-8-5-13/h11-12H,2-10,14H2,1H3
InChIKeyAIQZLHCMGOCWKO-UHFFFAOYSA-N
MW307.48 g/mol
LogP1.58
Rot. Bonds4

About 1-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfonyl)butan-2-amine

1-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfonyl)butan-2-amine (PubChem CID 81193985) has the molecular formula C13H25NO3S2 and a molecular weight of 307.48 g/mol. Its IUPAC name is 1-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfonyl)butan-2-amine.

Molecular Properties

Compound Name1-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfonyl)butan-2-amine
PubChem CID81193985
Molecular FormulaC13H25NO3S2
Molecular Weight307.48 g/mol
Exact Mass307.13
IUPAC Name1-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfonyl)butan-2-amine
SMILESCCC(N)CS(=O)(=O)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C13H25NO3S2/c1-2-11(14)10-19(15,16)12-3-6-17-13(9-12)4-7-18-8-5-13/h11-12H,2-10,14H2,1H3
InChIKeyAIQZLHCMGOCWKO-UHFFFAOYSA-N
XLogP1.58
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-one
CID 116584069
3-(2,6-dioxaspiro[4.5]decan-9-ylsulfonyl)-2-methylpropan-1-amine
CID 81198498
1-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfinyl)propan-2-amine
CID 81190009
2-[1-(6-oxa-2-thiaspiro[4.5]decan-9-ylsulfonylmethyl)cyclopropyl]acetic acid
CID 79901682
(4,4-dimethylcyclohexyl)-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 79910538
2-(1-oxaspiro[5.5]undecan-4-ylsulfonyl)propan-1-amine
CID 81187744
4-amino-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)pentan-1-one
CID 116571732
2-amino-3-methoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)propan-1-one
CID 116594117
N,2-dimethyl-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-1-amine
CID 79914209
1-cyclopropyl-N-methyl-N-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethane-1,2-diamine
CID 116652448
2,2-dimethoxy-1-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)ethanol
CID 79912513
cyclooctyl(1-oxa-9-thiaspiro[5.5]undecan-4-yl)methanamine
CID 80610523

Frequently Asked Questions

What is the IUPAC name of 1-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfonyl)butan-2-amine?
The IUPAC name of 1-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfonyl)butan-2-amine (CID 81193985) is 1-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfonyl)butan-2-amine.
What is the SMILES notation for 1-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfonyl)butan-2-amine?
The canonical SMILES for 1-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfonyl)butan-2-amine is CCC(N)CS(=O)(=O)C1CCOC2(CCSCC2)C1.
What is the InChIKey of 1-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfonyl)butan-2-amine?
The InChIKey is AIQZLHCMGOCWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3S2/c1-2-11(14)10-19(15,16)12-3-6-17-13(9-12)4-7-18-8-5-13/h11-12H,2-10,14H2,1H3.
What are the key properties of 1-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfonyl)butan-2-amine?
1-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfonyl)butan-2-amine has a molecular weight of 307.48 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-oxa-9-thiaspiro[5.5]undecan-4-ylsulfonyl)butan-2-amine is sourced from PubChem (CID 81193985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).