3-(3-hydroxybutan-2-yloxy)-5,5-dimethylthiane-3-carbonitrile

C12H21NO2S — CID 103376308

IUPAC3-(3-hydroxybutan-2-yloxy)-5,5-dimethylthiane-3-carbonitrile
SMILESCC(O)C(C)OC1(C#N)CSCC(C)(C)C1
InChIInChI=1S/C12H21NO2S/c1-9(14)10(2)15-12(6-13)5-11(3,4)7-16-8-12/h9-10,14H,5,7-8H2,1-4H3
InChIKeyVFVOJOCVMDVEBK-UHFFFAOYSA-N
MW243.37 g/mol
LogP2.20
Rot. Bonds3

About 3-(3-hydroxybutan-2-yloxy)-5,5-dimethylthiane-3-carbonitrile

3-(3-hydroxybutan-2-yloxy)-5,5-dimethylthiane-3-carbonitrile (PubChem CID 103376308) has the molecular formula C12H21NO2S and a molecular weight of 243.37 g/mol. Its IUPAC name is 3-(3-hydroxybutan-2-yloxy)-5,5-dimethylthiane-3-carbonitrile.

Molecular Properties

Compound Name3-(3-hydroxybutan-2-yloxy)-5,5-dimethylthiane-3-carbonitrile
PubChem CID103376308
Molecular FormulaC12H21NO2S
Molecular Weight243.37 g/mol
Exact Mass243.13
IUPAC Name3-(3-hydroxybutan-2-yloxy)-5,5-dimethylthiane-3-carbonitrile
SMILESCC(O)C(C)OC1(C#N)CSCC(C)(C)C1
InChIInChI=1S/C12H21NO2S/c1-9(14)10(2)15-12(6-13)5-11(3,4)7-16-8-12/h9-10,14H,5,7-8H2,1-4H3
InChIKeyVFVOJOCVMDVEBK-UHFFFAOYSA-N
XLogP2.20
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.37
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethyl-4-(3-hydroxybutan-2-yloxy)oxane-4-carbonitrile
CID 103376147
3-propan-2-yloxythiane-3-carbonitrile
CID 130877743
2-(3-hydroxybutan-2-yloxy)bicyclo[2.2.1]heptane-2-carbonitrile
CID 103376207
(2S,3S)-3-hydroperoxybutan-2-ol
CID 133064662
5,5-dimethyl-3-(propan-2-ylamino)thiane-3-carboxylic acid
CID 79946339
1-ethoxy-3,3-dimethylcyclopentane-1-carbonitrile
CID 80698814
1-(3-hydroxybutan-2-yloxy)-2-phenylcyclohexane-1-carbonitrile
CID 103376277
2-[3-(1-aminoethyl)-5,5-dimethylthian-3-yl]acetic acid
CID 79947141
methyl 5,5-dimethyl-3-(prop-2-ynylamino)thiane-3-carboxylate
CID 79946522
3-(hydroxymethyl)-5,5-dimethylthian-3-ol
CID 82713156
1-(2-hydroxyethoxy)-4,4-dimethylcyclohexane-1-carbonitrile
CID 103375901
5,5-dimethyl-3-[(4-propan-2-ylphenyl)methyl]thian-3-ol
CID 79947185

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxybutan-2-yloxy)-5,5-dimethylthiane-3-carbonitrile?
The IUPAC name of 3-(3-hydroxybutan-2-yloxy)-5,5-dimethylthiane-3-carbonitrile (CID 103376308) is 3-(3-hydroxybutan-2-yloxy)-5,5-dimethylthiane-3-carbonitrile.
What is the SMILES notation for 3-(3-hydroxybutan-2-yloxy)-5,5-dimethylthiane-3-carbonitrile?
The canonical SMILES for 3-(3-hydroxybutan-2-yloxy)-5,5-dimethylthiane-3-carbonitrile is CC(O)C(C)OC1(C#N)CSCC(C)(C)C1.
What is the InChIKey of 3-(3-hydroxybutan-2-yloxy)-5,5-dimethylthiane-3-carbonitrile?
The InChIKey is VFVOJOCVMDVEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2S/c1-9(14)10(2)15-12(6-13)5-11(3,4)7-16-8-12/h9-10,14H,5,7-8H2,1-4H3.
What are the key properties of 3-(3-hydroxybutan-2-yloxy)-5,5-dimethylthiane-3-carbonitrile?
3-(3-hydroxybutan-2-yloxy)-5,5-dimethylthiane-3-carbonitrile has a molecular weight of 243.37 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxybutan-2-yloxy)-5,5-dimethylthiane-3-carbonitrile is sourced from PubChem (CID 103376308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).