(4R)-2,2-dimethyloxane-4-carbothioamide

C8H15NOS — CID 914949

IUPAC(4R)-2,2-dimethyloxane-4-carbothioamide
SMILESCC1(C)C[C@H](C(N)=S)CCO1
InChIInChI=1S/C8H15NOS/c1-8(2)5-6(7(9)11)3-4-10-8/h6H,3-5H2,1-2H3,(H2,9,11)/t6-/m1/s1
InChIKeyCALPJUFDEFFSDI-ZCFIWIBFSA-N
MW173.28 g/mol
LogP1.48
Rot. Bonds1

About (4R)-2,2-dimethyloxane-4-carbothioamide

(4R)-2,2-dimethyloxane-4-carbothioamide (PubChem CID 914949) has the molecular formula C8H15NOS and a molecular weight of 173.28 g/mol. Its IUPAC name is (4R)-2,2-dimethyloxane-4-carbothioamide.

Molecular Properties

Compound Name(4R)-2,2-dimethyloxane-4-carbothioamide
PubChem CID914949
Molecular FormulaC8H15NOS
Molecular Weight173.28 g/mol
Exact Mass173.09
IUPAC Name(4R)-2,2-dimethyloxane-4-carbothioamide
SMILESCC1(C)C[C@H](C(N)=S)CCO1
InChIInChI=1S/C8H15NOS/c1-8(2)5-6(7(9)11)3-4-10-8/h6H,3-5H2,1-2H3,(H2,9,11)/t6-/m1/s1
InChIKeyCALPJUFDEFFSDI-ZCFIWIBFSA-N
XLogP1.48
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.28
LogP ≤ 51.48
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 (4R)-2,2-dimethyloxane-4-carbothioamide?
The IUPAC name of (4R)-2,2-dimethyloxane-4-carbothioamide (CID 914949) is (4R)-2,2-dimethyloxane-4-carbothioamide.
What is the SMILES notation for (4R)-2,2-dimethyloxane-4-carbothioamide?
The canonical SMILES for (4R)-2,2-dimethyloxane-4-carbothioamide is CC1(C)C[C@H](C(N)=S)CCO1.
What is the InChIKey of (4R)-2,2-dimethyloxane-4-carbothioamide?
The InChIKey is CALPJUFDEFFSDI-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H15NOS/c1-8(2)5-6(7(9)11)3-4-10-8/h6H,3-5H2,1-2H3,(H2,9,11)/t6-/m1/s1.
What are the key properties of (4R)-2,2-dimethyloxane-4-carbothioamide?
(4R)-2,2-dimethyloxane-4-carbothioamide has a molecular weight of 173.28 g/mol, XLogP of 1.48, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2,2-dimethyloxane-4-carbothioamide is sourced from PubChem (CID 914949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).