2-(4-hydroxybutan-2-ylsulfanyl)butanenitrile

C8H15NOS — CID 66136987

IUPAC2-(4-hydroxybutan-2-ylsulfanyl)butanenitrile
SMILESCCC(C#N)SC(C)CCO
InChIInChI=1S/C8H15NOS/c1-3-8(6-9)11-7(2)4-5-10/h7-8,10H,3-5H2,1-2H3
InChIKeyAMOCYQFMPDDQSI-UHFFFAOYSA-N
MW173.28 g/mol
LogP1.79
Rot. Bonds5

About 2-(4-hydroxybutan-2-ylsulfanyl)butanenitrile

2-(4-hydroxybutan-2-ylsulfanyl)butanenitrile (PubChem CID 66136987) has the molecular formula C8H15NOS and a molecular weight of 173.28 g/mol. Its IUPAC name is 2-(4-hydroxybutan-2-ylsulfanyl)butanenitrile.

Molecular Properties

Compound Name2-(4-hydroxybutan-2-ylsulfanyl)butanenitrile
PubChem CID66136987
Molecular FormulaC8H15NOS
Molecular Weight173.28 g/mol
Exact Mass173.09
IUPAC Name2-(4-hydroxybutan-2-ylsulfanyl)butanenitrile
SMILESCCC(C#N)SC(C)CCO
InChIInChI=1S/C8H15NOS/c1-3-8(6-9)11-7(2)4-5-10/h7-8,10H,3-5H2,1-2H3
InChIKeyAMOCYQFMPDDQSI-UHFFFAOYSA-N
XLogP1.79
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-aminopentan-2-ylsulfanyl)butan-1-ol
CID 66138895
2-(ethylamino)-3-(4-hydroxybutan-2-ylsulfanyl)-2-methylpropanenitrile
CID 66137296
3-(2,2,2-trifluoroethylsulfanyl)butan-1-ol
CID 66137504
3-hydroxy-2-(2-hydroxyethyl)pentanenitrile
CID 54373912
3-[4-(ethylamino)heptan-3-ylsulfanyl]butan-1-ol
CID 66137114
4-(4-hydroxybutan-2-ylsulfanyl)-2,6-dimethylpyridine-3-carbonitrile
CID 81051993
acetonitrile;3-methylbutan-1-ol;hydrate
CID 87881666
acetonitrile;3-methylbutan-1-ol
CID 161349190
3,5-dihydroxy-2-methylpentanenitrile;ethane
CID 142227151
2-(1-cyanopropylsulfanyl)-N-methylacetamide
CID 130489917
3-amino-2-(4-hydroxybutan-2-ylsulfanyl)-4-methylpentan-1-ol
CID 114370636
2-cyano-N-(1-hydroxypentan-3-yl)propanamide
CID 115767204

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxybutan-2-ylsulfanyl)butanenitrile?
The IUPAC name of 2-(4-hydroxybutan-2-ylsulfanyl)butanenitrile (CID 66136987) is 2-(4-hydroxybutan-2-ylsulfanyl)butanenitrile.
What is the SMILES notation for 2-(4-hydroxybutan-2-ylsulfanyl)butanenitrile?
The canonical SMILES for 2-(4-hydroxybutan-2-ylsulfanyl)butanenitrile is CCC(C#N)SC(C)CCO.
What is the InChIKey of 2-(4-hydroxybutan-2-ylsulfanyl)butanenitrile?
The InChIKey is AMOCYQFMPDDQSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NOS/c1-3-8(6-9)11-7(2)4-5-10/h7-8,10H,3-5H2,1-2H3.
What are the key properties of 2-(4-hydroxybutan-2-ylsulfanyl)butanenitrile?
2-(4-hydroxybutan-2-ylsulfanyl)butanenitrile has a molecular weight of 173.28 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxybutan-2-ylsulfanyl)butanenitrile is sourced from PubChem (CID 66136987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).