(2S,4R)-2-ethyl-2-methyloxane-4-carbothioamide

C9H17NOS — CID 911928

IUPAC(2S,4R)-2-ethyl-2-methyloxane-4-carbothioamide
SMILESCC[C@@]1(C)C[C@H](C(N)=S)CCO1
InChIInChI=1S/C9H17NOS/c1-3-9(2)6-7(8(10)12)4-5-11-9/h7H,3-6H2,1-2H3,(H2,10,12)/t7-,9+/m1/s1
InChIKeyNHIYLBXZECILLA-APPZFPTMSA-N
MW187.31 g/mol
LogP1.87
Rot. Bonds2

About (2S,4R)-2-ethyl-2-methyloxane-4-carbothioamide

(2S,4R)-2-ethyl-2-methyloxane-4-carbothioamide (PubChem CID 911928) has the molecular formula C9H17NOS and a molecular weight of 187.31 g/mol. Its IUPAC name is (2S,4R)-2-ethyl-2-methyloxane-4-carbothioamide.

Molecular Properties

Compound Name(2S,4R)-2-ethyl-2-methyloxane-4-carbothioamide
PubChem CID911928
Molecular FormulaC9H17NOS
Molecular Weight187.31 g/mol
Exact Mass187.10
IUPAC Name(2S,4R)-2-ethyl-2-methyloxane-4-carbothioamide
SMILESCC[C@@]1(C)C[C@H](C(N)=S)CCO1
InChIInChI=1S/C9H17NOS/c1-3-9(2)6-7(8(10)12)4-5-11-9/h7H,3-6H2,1-2H3,(H2,10,12)/t7-,9+/m1/s1
InChIKeyNHIYLBXZECILLA-APPZFPTMSA-N
XLogP1.87
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.31
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (2S,4R)-2-ethyl-2-methyloxane-4-carbothioamide?
The IUPAC name of (2S,4R)-2-ethyl-2-methyloxane-4-carbothioamide (CID 911928) is (2S,4R)-2-ethyl-2-methyloxane-4-carbothioamide.
What is the SMILES notation for (2S,4R)-2-ethyl-2-methyloxane-4-carbothioamide?
The canonical SMILES for (2S,4R)-2-ethyl-2-methyloxane-4-carbothioamide is CC[C@@]1(C)C[C@H](C(N)=S)CCO1.
What is the InChIKey of (2S,4R)-2-ethyl-2-methyloxane-4-carbothioamide?
The InChIKey is NHIYLBXZECILLA-APPZFPTMSA-N. The full InChI is InChI=1S/C9H17NOS/c1-3-9(2)6-7(8(10)12)4-5-11-9/h7H,3-6H2,1-2H3,(H2,10,12)/t7-,9+/m1/s1.
What are the key properties of (2S,4R)-2-ethyl-2-methyloxane-4-carbothioamide?
(2S,4R)-2-ethyl-2-methyloxane-4-carbothioamide has a molecular weight of 187.31 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-ethyl-2-methyloxane-4-carbothioamide is sourced from PubChem (CID 911928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).