3-methyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-2-ol

C14H26O2S — CID 79899737

IUPAC3-methyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-2-ol
SMILESCC(C)C(C)(O)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C14H26O2S/c1-11(2)13(3,15)12-4-7-16-14(10-12)5-8-17-9-6-14/h11-12,15H,4-10H2,1-3H3
InChIKeyRSGUADYZDQJQDI-UHFFFAOYSA-N
MW258.43 g/mol
LogP3.09
Rot. Bonds2

About 3-methyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-2-ol

3-methyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-2-ol (PubChem CID 79899737) has the molecular formula C14H26O2S and a molecular weight of 258.43 g/mol. Its IUPAC name is 3-methyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-2-ol.

Molecular Properties

Compound Name3-methyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-2-ol
PubChem CID79899737
Molecular FormulaC14H26O2S
Molecular Weight258.43 g/mol
Exact Mass258.17
IUPAC Name3-methyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-2-ol
SMILESCC(C)C(C)(O)C1CCOC2(CCSCC2)C1
InChIInChI=1S/C14H26O2S/c1-11(2)13(3,15)12-4-7-16-14(10-12)5-8-17-9-6-14/h11-12,15H,4-10H2,1-3H3
InChIKeyRSGUADYZDQJQDI-UHFFFAOYSA-N
XLogP3.09
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-2-ol?
The IUPAC name of 3-methyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-2-ol (CID 79899737) is 3-methyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-2-ol.
What is the SMILES notation for 3-methyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-2-ol?
The canonical SMILES for 3-methyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-2-ol is CC(C)C(C)(O)C1CCOC2(CCSCC2)C1.
What is the InChIKey of 3-methyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-2-ol?
The InChIKey is RSGUADYZDQJQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2S/c1-11(2)13(3,15)12-4-7-16-14(10-12)5-8-17-9-6-14/h11-12,15H,4-10H2,1-3H3.
What are the key properties of 3-methyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-2-ol?
3-methyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-2-ol has a molecular weight of 258.43 g/mol, XLogP of 3.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1-oxa-9-thiaspiro[5.5]undecan-4-yl)butan-2-ol is sourced from PubChem (CID 79899737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).