O-ethyl [(2R)-4-cyanobutan-2-yl]sulfanylmethanethioate

C8H13NOS2 — CID 11564682

IUPACO-ethyl [(2R)-4-cyanobutan-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)S[C@H](C)CCC#N
InChIInChI=1S/C8H13NOS2/c1-3-10-8(11)12-7(2)5-4-6-9/h7H,3-5H2,1-2H3/t7-/m1/s1
InChIKeyGVPNWHDCRQIPLJ-SSDOTTSWSA-N
MW203.33 g/mol
LogP2.73
Rot. Bonds4

About O-ethyl [(2R)-4-cyanobutan-2-yl]sulfanylmethanethioate

O-ethyl [(2R)-4-cyanobutan-2-yl]sulfanylmethanethioate (PubChem CID 11564682) has the molecular formula C8H13NOS2 and a molecular weight of 203.33 g/mol. Its IUPAC name is O-ethyl [(2R)-4-cyanobutan-2-yl]sulfanylmethanethioate.

Molecular Properties

Compound NameO-ethyl [(2R)-4-cyanobutan-2-yl]sulfanylmethanethioate
PubChem CID11564682
Molecular FormulaC8H13NOS2
Molecular Weight203.33 g/mol
Exact Mass203.04
IUPAC NameO-ethyl [(2R)-4-cyanobutan-2-yl]sulfanylmethanethioate
SMILESCCOC(=S)S[C@H](C)CCC#N
InChIInChI=1S/C8H13NOS2/c1-3-10-8(11)12-7(2)5-4-6-9/h7H,3-5H2,1-2H3/t7-/m1/s1
InChIKeyGVPNWHDCRQIPLJ-SSDOTTSWSA-N
XLogP2.73
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.33
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-ethyl [(2R)-4-cyanobutan-2-yl]sulfanylmethanethioate?
The IUPAC name of O-ethyl [(2R)-4-cyanobutan-2-yl]sulfanylmethanethioate (CID 11564682) is O-ethyl [(2R)-4-cyanobutan-2-yl]sulfanylmethanethioate.
What is the SMILES notation for O-ethyl [(2R)-4-cyanobutan-2-yl]sulfanylmethanethioate?
The canonical SMILES for O-ethyl [(2R)-4-cyanobutan-2-yl]sulfanylmethanethioate is CCOC(=S)S[C@H](C)CCC#N.
What is the InChIKey of O-ethyl [(2R)-4-cyanobutan-2-yl]sulfanylmethanethioate?
The InChIKey is GVPNWHDCRQIPLJ-SSDOTTSWSA-N. The full InChI is InChI=1S/C8H13NOS2/c1-3-10-8(11)12-7(2)5-4-6-9/h7H,3-5H2,1-2H3/t7-/m1/s1.
What are the key properties of O-ethyl [(2R)-4-cyanobutan-2-yl]sulfanylmethanethioate?
O-ethyl [(2R)-4-cyanobutan-2-yl]sulfanylmethanethioate has a molecular weight of 203.33 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-ethyl [(2R)-4-cyanobutan-2-yl]sulfanylmethanethioate is sourced from PubChem (CID 11564682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).