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

C9H17NO2S2 — CID 101002617

IUPAC[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl N-ethylcarbamodithioate
SMILESCCNC(=S)SC[C@H]1COC(C)(C)O1
InChIInChI=1S/C9H17NO2S2/c1-4-10-8(13)14-6-7-5-11-9(2,3)12-7/h7H,4-6H2,1-3H3,(H,10,13)/t7-/m1/s1
InChIKeyHKDBXBAYROCAGO-SSDOTTSWSA-N
MW235.37 g/mol
LogP1.77
Rot. Bonds3

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

[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl N-ethylcarbamodithioate (PubChem CID 101002617) has the molecular formula C9H17NO2S2 and a molecular weight of 235.37 g/mol. Its IUPAC name is [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl N-ethylcarbamodithioate.

Molecular Properties

Compound Name[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl N-ethylcarbamodithioate
PubChem CID101002617
Molecular FormulaC9H17NO2S2
Molecular Weight235.37 g/mol
Exact Mass235.07
IUPAC Name[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl N-ethylcarbamodithioate
SMILESCCNC(=S)SC[C@H]1COC(C)(C)O1
InChIInChI=1S/C9H17NO2S2/c1-4-10-8(13)14-6-7-5-11-9(2,3)12-7/h7H,4-6H2,1-3H3,(H,10,13)/t7-/m1/s1
InChIKeyHKDBXBAYROCAGO-SSDOTTSWSA-N
XLogP1.77
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 51.77
H-Bond Donors ≤ 51
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 [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl N-ethylcarbamodithioate?
The IUPAC name of [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl N-ethylcarbamodithioate (CID 101002617) is [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl N-ethylcarbamodithioate.
What is the SMILES notation for [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl N-ethylcarbamodithioate?
The canonical SMILES for [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl N-ethylcarbamodithioate is CCNC(=S)SC[C@H]1COC(C)(C)O1.
What is the InChIKey of [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl N-ethylcarbamodithioate?
The InChIKey is HKDBXBAYROCAGO-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H17NO2S2/c1-4-10-8(13)14-6-7-5-11-9(2,3)12-7/h7H,4-6H2,1-3H3,(H,10,13)/t7-/m1/s1.
What are the key properties of [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl N-ethylcarbamodithioate?
[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl N-ethylcarbamodithioate has a molecular weight of 235.37 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl N-ethylcarbamodithioate is sourced from PubChem (CID 101002617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).