S-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] N-ethylcarbamothioate

C9H17NO3S — CID 101002615

IUPACS-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] N-ethylcarbamothioate
SMILESCCNC(=O)SC[C@H]1COC(C)(C)O1
InChIInChI=1S/C9H17NO3S/c1-4-10-8(11)14-6-7-5-12-9(2,3)13-7/h7H,4-6H2,1-3H3,(H,10,11)/t7-/m1/s1
InChIKeyUPAPKSXQIGCSJD-SSDOTTSWSA-N
MW219.31 g/mol
LogP1.60
Rot. Bonds3

About S-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] N-ethylcarbamothioate

S-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] N-ethylcarbamothioate (PubChem CID 101002615) has the molecular formula C9H17NO3S and a molecular weight of 219.31 g/mol. Its IUPAC name is S-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] N-ethylcarbamothioate.

Molecular Properties

Compound NameS-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] N-ethylcarbamothioate
PubChem CID101002615
Molecular FormulaC9H17NO3S
Molecular Weight219.31 g/mol
Exact Mass219.09
IUPAC NameS-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] N-ethylcarbamothioate
SMILESCCNC(=O)SC[C@H]1COC(C)(C)O1
InChIInChI=1S/C9H17NO3S/c1-4-10-8(11)14-6-7-5-12-9(2,3)13-7/h7H,4-6H2,1-3H3,(H,10,11)/t7-/m1/s1
InChIKeyUPAPKSXQIGCSJD-SSDOTTSWSA-N
XLogP1.60
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of S-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] N-ethylcarbamothioate?
The IUPAC name of S-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] N-ethylcarbamothioate (CID 101002615) is S-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] N-ethylcarbamothioate.
What is the SMILES notation for S-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] N-ethylcarbamothioate?
The canonical SMILES for S-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] N-ethylcarbamothioate is CCNC(=O)SC[C@H]1COC(C)(C)O1.
What is the InChIKey of S-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] N-ethylcarbamothioate?
The InChIKey is UPAPKSXQIGCSJD-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H17NO3S/c1-4-10-8(11)14-6-7-5-12-9(2,3)13-7/h7H,4-6H2,1-3H3,(H,10,11)/t7-/m1/s1.
What are the key properties of S-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] N-ethylcarbamothioate?
S-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] N-ethylcarbamothioate has a molecular weight of 219.31 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl] N-ethylcarbamothioate is sourced from PubChem (CID 101002615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).