(4S)-4-(1,3-dioxolan-2-yl)-4-methylhexanethioamide

C10H19NO2S — CID 95396449

IUPAC(4S)-4-(1,3-dioxolan-2-yl)-4-methylhexanethioamide
SMILESCC[C@@](C)(CCC(N)=S)C1OCCO1
InChIInChI=1S/C10H19NO2S/c1-3-10(2,5-4-8(11)14)9-12-6-7-13-9/h9H,3-7H2,1-2H3,(H2,11,14)/t10-/m0/s1
InChIKeySCQVBXJRKFWHIU-JTQLQIEISA-N
MW217.33 g/mol
LogP1.84
Rot. Bonds5

About (4S)-4-(1,3-dioxolan-2-yl)-4-methylhexanethioamide

(4S)-4-(1,3-dioxolan-2-yl)-4-methylhexanethioamide (PubChem CID 95396449) has the molecular formula C10H19NO2S and a molecular weight of 217.33 g/mol. Its IUPAC name is (4S)-4-(1,3-dioxolan-2-yl)-4-methylhexanethioamide.

Molecular Properties

Compound Name(4S)-4-(1,3-dioxolan-2-yl)-4-methylhexanethioamide
PubChem CID95396449
Molecular FormulaC10H19NO2S
Molecular Weight217.33 g/mol
Exact Mass217.11
IUPAC Name(4S)-4-(1,3-dioxolan-2-yl)-4-methylhexanethioamide
SMILESCC[C@@](C)(CCC(N)=S)C1OCCO1
InChIInChI=1S/C10H19NO2S/c1-3-10(2,5-4-8(11)14)9-12-6-7-13-9/h9H,3-7H2,1-2H3,(H2,11,14)/t10-/m0/s1
InChIKeySCQVBXJRKFWHIU-JTQLQIEISA-N
XLogP1.84
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.33
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 (4S)-4-(1,3-dioxolan-2-yl)-4-methylhexanethioamide?
The IUPAC name of (4S)-4-(1,3-dioxolan-2-yl)-4-methylhexanethioamide (CID 95396449) is (4S)-4-(1,3-dioxolan-2-yl)-4-methylhexanethioamide.
What is the SMILES notation for (4S)-4-(1,3-dioxolan-2-yl)-4-methylhexanethioamide?
The canonical SMILES for (4S)-4-(1,3-dioxolan-2-yl)-4-methylhexanethioamide is CC[C@@](C)(CCC(N)=S)C1OCCO1.
What is the InChIKey of (4S)-4-(1,3-dioxolan-2-yl)-4-methylhexanethioamide?
The InChIKey is SCQVBXJRKFWHIU-JTQLQIEISA-N. The full InChI is InChI=1S/C10H19NO2S/c1-3-10(2,5-4-8(11)14)9-12-6-7-13-9/h9H,3-7H2,1-2H3,(H2,11,14)/t10-/m0/s1.
What are the key properties of (4S)-4-(1,3-dioxolan-2-yl)-4-methylhexanethioamide?
(4S)-4-(1,3-dioxolan-2-yl)-4-methylhexanethioamide has a molecular weight of 217.33 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(1,3-dioxolan-2-yl)-4-methylhexanethioamide is sourced from PubChem (CID 95396449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).