3-propan-2-yloxythiane-3-carbonitrile

C9H15NOS — CID 130877743

IUPAC3-propan-2-yloxythiane-3-carbonitrile
SMILESCC(C)OC1(C#N)CCCSC1
InChIInChI=1S/C9H15NOS/c1-8(2)11-9(6-10)4-3-5-12-7-9/h8H,3-5,7H2,1-2H3
InChIKeyWVNJRRQPCJXLQL-UHFFFAOYSA-N
MW185.29 g/mol
LogP2.20
Rot. Bonds2

About 3-propan-2-yloxythiane-3-carbonitrile

3-propan-2-yloxythiane-3-carbonitrile (PubChem CID 130877743) has the molecular formula C9H15NOS and a molecular weight of 185.29 g/mol. Its IUPAC name is 3-propan-2-yloxythiane-3-carbonitrile.

Molecular Properties

Compound Name3-propan-2-yloxythiane-3-carbonitrile
PubChem CID130877743
Molecular FormulaC9H15NOS
Molecular Weight185.29 g/mol
Exact Mass185.09
IUPAC Name3-propan-2-yloxythiane-3-carbonitrile
SMILESCC(C)OC1(C#N)CCCSC1
InChIInChI=1S/C9H15NOS/c1-8(2)11-9(6-10)4-3-5-12-7-9/h8H,3-5,7H2,1-2H3
InChIKeyWVNJRRQPCJXLQL-UHFFFAOYSA-N
XLogP2.20
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.29
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-propan-2-yloxycyclopentane-1-carbonitrile
CID 130993262
ethane;methane;3-methylthiane-3-carbonitrile
CID 142565790
3-(methylamino)thiane-3-carbonitrile
CID 62872578
3-chlorothiane-3-carbonitrile
CID 62873331
3,3-di(propan-2-yl)thiane
CID 59129253
3-(3-hydroxybutan-2-yloxy)-5,5-dimethylthiane-3-carbonitrile
CID 103376308
1-methoxycycloheptane-1-carbonitrile
CID 15495961
3-(2-methoxyethylamino)thiane-3-carbonitrile
CID 62872774
3-(3-methylanilino)thiane-3-carbonitrile
CID 62872749
methyl N-(3-cyanothiolan-3-yl)carbamate
CID 130878721
2,3-dimethyl-1-propan-2-yloxycyclohexane-1-carbonitrile
CID 130878069
ethane;4-propan-2-ylthiane-4-carbonitrile
CID 169229227

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yloxythiane-3-carbonitrile?
The IUPAC name of 3-propan-2-yloxythiane-3-carbonitrile (CID 130877743) is 3-propan-2-yloxythiane-3-carbonitrile.
What is the SMILES notation for 3-propan-2-yloxythiane-3-carbonitrile?
The canonical SMILES for 3-propan-2-yloxythiane-3-carbonitrile is CC(C)OC1(C#N)CCCSC1.
What is the InChIKey of 3-propan-2-yloxythiane-3-carbonitrile?
The InChIKey is WVNJRRQPCJXLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NOS/c1-8(2)11-9(6-10)4-3-5-12-7-9/h8H,3-5,7H2,1-2H3.
What are the key properties of 3-propan-2-yloxythiane-3-carbonitrile?
3-propan-2-yloxythiane-3-carbonitrile has a molecular weight of 185.29 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yloxythiane-3-carbonitrile is sourced from PubChem (CID 130877743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).