(2S)-2-[(1R)-1-ethoxyethyl]sulfanylpropanenitrile

C7H13NOS — CID 76764411

IUPAC(2S)-2-[(1R)-1-ethoxyethyl]sulfanylpropanenitrile
SMILESCCO[C@@H](C)S[C@@H](C)C#N
InChIInChI=1S/C7H13NOS/c1-4-9-7(3)10-6(2)5-8/h6-7H,4H2,1-3H3/t6-,7+/m0/s1
InChIKeyXVYZQTOFUPCFQF-NKWVEPMBSA-N
MW159.25 g/mol
LogP2.01
Rot. Bonds4

About (2S)-2-[(1R)-1-ethoxyethyl]sulfanylpropanenitrile

(2S)-2-[(1R)-1-ethoxyethyl]sulfanylpropanenitrile (PubChem CID 76764411) has the molecular formula C7H13NOS and a molecular weight of 159.25 g/mol. Its IUPAC name is (2S)-2-[(1R)-1-ethoxyethyl]sulfanylpropanenitrile.

Molecular Properties

Compound Name(2S)-2-[(1R)-1-ethoxyethyl]sulfanylpropanenitrile
PubChem CID76764411
Molecular FormulaC7H13NOS
Molecular Weight159.25 g/mol
Exact Mass159.07
IUPAC Name(2S)-2-[(1R)-1-ethoxyethyl]sulfanylpropanenitrile
SMILESCCO[C@@H](C)S[C@@H](C)C#N
InChIInChI=1S/C7H13NOS/c1-4-9-7(3)10-6(2)5-8/h6-7H,4H2,1-3H3/t6-,7+/m0/s1
InChIKeyXVYZQTOFUPCFQF-NKWVEPMBSA-N
XLogP2.01
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.25
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-[2-[2-(2-Cyanoethoxy)ethylsulfanyl]ethoxy]propanenitrile
CID 13446507
3-{[2-(2-Cyanoethoxy)ethyl]sulfanyl}propanenitrile
CID 220035
1-Vinylthio-2-cyanoethoxyethane
CID 129808314
3-[2-(2-Hydroxyethylsulfanyl)ethoxy]propanenitrile
CID 101646881
2-(1-Ethoxyethylsulfanyl)acetonitrile
CID 15697610
2-(1-Ethoxyethylsulfanyl)propanenitrile
CID 15697611
2-(1-Ethoxyethylsulfanyl)butanenitrile
CID 15697612
2-(1-Ethoxyethylsulfanyl)-2-methylpropanenitrile
CID 15697613
(2S)-2-[(1R)-1-ethoxyethyl]sulfanylbutanenitrile
CID 76764382
O-ethyl 1-cyanoethylsulfanylmethanethioate
CID 12538424
2-(2-Methoxyethylsulfanyl)acetonitrile
CID 43446113
2-Methyl-3-(2-methylsulfanylethoxy)propanenitrile
CID 53721575

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-1-ethoxyethyl]sulfanylpropanenitrile?
The IUPAC name of (2S)-2-[(1R)-1-ethoxyethyl]sulfanylpropanenitrile (CID 76764411) is (2S)-2-[(1R)-1-ethoxyethyl]sulfanylpropanenitrile.
What is the SMILES notation for (2S)-2-[(1R)-1-ethoxyethyl]sulfanylpropanenitrile?
The canonical SMILES for (2S)-2-[(1R)-1-ethoxyethyl]sulfanylpropanenitrile is CCO[C@@H](C)S[C@@H](C)C#N.
What is the InChIKey of (2S)-2-[(1R)-1-ethoxyethyl]sulfanylpropanenitrile?
The InChIKey is XVYZQTOFUPCFQF-NKWVEPMBSA-N. The full InChI is InChI=1S/C7H13NOS/c1-4-9-7(3)10-6(2)5-8/h6-7H,4H2,1-3H3/t6-,7+/m0/s1.
What are the key properties of (2S)-2-[(1R)-1-ethoxyethyl]sulfanylpropanenitrile?
(2S)-2-[(1R)-1-ethoxyethyl]sulfanylpropanenitrile has a molecular weight of 159.25 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-1-ethoxyethyl]sulfanylpropanenitrile is sourced from PubChem (CID 76764411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).