3-[[8-(ethylamino)-1,4-dioxaspiro[4.5]decan-7-yl]sulfanyl]butan-2-ol

C14H27NO3S — CID 107772699

IUPAC3-[[8-(ethylamino)-1,4-dioxaspiro[4.5]decan-7-yl]sulfanyl]butan-2-ol
SMILESCCNC1CCC2(CC1SC(C)C(C)O)OCCO2
InChIInChI=1S/C14H27NO3S/c1-4-15-12-5-6-14(17-7-8-18-14)9-13(12)19-11(3)10(2)16/h10-13,15-16H,4-9H2,1-3H3
InChIKeyXHXCEGSXQAZPGG-UHFFFAOYSA-N
MW289.44 g/mol
LogP1.76
Rot. Bonds5

About 3-[[8-(ethylamino)-1,4-dioxaspiro[4.5]decan-7-yl]sulfanyl]butan-2-ol

3-[[8-(ethylamino)-1,4-dioxaspiro[4.5]decan-7-yl]sulfanyl]butan-2-ol (PubChem CID 107772699) has the molecular formula C14H27NO3S and a molecular weight of 289.44 g/mol. Its IUPAC name is 3-[[8-(ethylamino)-1,4-dioxaspiro[4.5]decan-7-yl]sulfanyl]butan-2-ol.

Molecular Properties

Compound Name3-[[8-(ethylamino)-1,4-dioxaspiro[4.5]decan-7-yl]sulfanyl]butan-2-ol
PubChem CID107772699
Molecular FormulaC14H27NO3S
Molecular Weight289.44 g/mol
Exact Mass289.17
IUPAC Name3-[[8-(ethylamino)-1,4-dioxaspiro[4.5]decan-7-yl]sulfanyl]butan-2-ol
SMILESCCNC1CCC2(CC1SC(C)C(C)O)OCCO2
InChIInChI=1S/C14H27NO3S/c1-4-15-12-5-6-14(17-7-8-18-14)9-13(12)19-11(3)10(2)16/h10-13,15-16H,4-9H2,1-3H3
InChIKeyXHXCEGSXQAZPGG-UHFFFAOYSA-N
XLogP1.76
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[8-(ethylamino)-1,4-dioxaspiro[4.5]decan-7-yl]sulfanyl]butan-2-ol?
The IUPAC name of 3-[[8-(ethylamino)-1,4-dioxaspiro[4.5]decan-7-yl]sulfanyl]butan-2-ol (CID 107772699) is 3-[[8-(ethylamino)-1,4-dioxaspiro[4.5]decan-7-yl]sulfanyl]butan-2-ol.
What is the SMILES notation for 3-[[8-(ethylamino)-1,4-dioxaspiro[4.5]decan-7-yl]sulfanyl]butan-2-ol?
The canonical SMILES for 3-[[8-(ethylamino)-1,4-dioxaspiro[4.5]decan-7-yl]sulfanyl]butan-2-ol is CCNC1CCC2(CC1SC(C)C(C)O)OCCO2.
What is the InChIKey of 3-[[8-(ethylamino)-1,4-dioxaspiro[4.5]decan-7-yl]sulfanyl]butan-2-ol?
The InChIKey is XHXCEGSXQAZPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3S/c1-4-15-12-5-6-14(17-7-8-18-14)9-13(12)19-11(3)10(2)16/h10-13,15-16H,4-9H2,1-3H3.
What are the key properties of 3-[[8-(ethylamino)-1,4-dioxaspiro[4.5]decan-7-yl]sulfanyl]butan-2-ol?
3-[[8-(ethylamino)-1,4-dioxaspiro[4.5]decan-7-yl]sulfanyl]butan-2-ol has a molecular weight of 289.44 g/mol, XLogP of 1.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[8-(ethylamino)-1,4-dioxaspiro[4.5]decan-7-yl]sulfanyl]butan-2-ol is sourced from PubChem (CID 107772699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).