[(Z)-[(2S,4S)-2,4-dimethyl-1,3-dithiolan-2-yl]methylideneamino] N-methylcarbamate

C8H14N2O2S2 — CID 93488674

IUPAC[(Z)-[(2S,4S)-2,4-dimethyl-1,3-dithiolan-2-yl]methylideneamino] N-methylcarbamate
SMILESCNC(=O)O/N=C\[C@@]1(C)SC[C@H](C)S1
InChIInChI=1S/C8H14N2O2S2/c1-6-4-13-8(2,14-6)5-10-12-7(11)9-3/h5-6H,4H2,1-3H3,(H,9,11)/b10-5-/t6-,8-/m0/s1
InChIKeyGHFMMRFMDHDOBP-FQSHVDOQSA-N
MW234.35 g/mol
LogP1.91
Rot. Bonds2

About [(Z)-[(2S,4S)-2,4-dimethyl-1,3-dithiolan-2-yl]methylideneamino] N-methylcarbamate

[(Z)-[(2S,4S)-2,4-dimethyl-1,3-dithiolan-2-yl]methylideneamino] N-methylcarbamate (PubChem CID 93488674) has the molecular formula C8H14N2O2S2 and a molecular weight of 234.35 g/mol. Its IUPAC name is [(Z)-[(2S,4S)-2,4-dimethyl-1,3-dithiolan-2-yl]methylideneamino] N-methylcarbamate.

Molecular Properties

Compound Name[(Z)-[(2S,4S)-2,4-dimethyl-1,3-dithiolan-2-yl]methylideneamino] N-methylcarbamate
PubChem CID93488674
Molecular FormulaC8H14N2O2S2
Molecular Weight234.35 g/mol
Exact Mass234.05
IUPAC Name[(Z)-[(2S,4S)-2,4-dimethyl-1,3-dithiolan-2-yl]methylideneamino] N-methylcarbamate
SMILESCNC(=O)O/N=C\[C@@]1(C)SC[C@H](C)S1
InChIInChI=1S/C8H14N2O2S2/c1-6-4-13-8(2,14-6)5-10-12-7(11)9-3/h5-6H,4H2,1-3H3,(H,9,11)/b10-5-/t6-,8-/m0/s1
InChIKeyGHFMMRFMDHDOBP-FQSHVDOQSA-N
XLogP1.91
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-[(2S,4S)-2,4-dimethyl-1,3-dithiolan-2-yl]methylideneamino] N-methylcarbamate?
The IUPAC name of [(Z)-[(2S,4S)-2,4-dimethyl-1,3-dithiolan-2-yl]methylideneamino] N-methylcarbamate (CID 93488674) is [(Z)-[(2S,4S)-2,4-dimethyl-1,3-dithiolan-2-yl]methylideneamino] N-methylcarbamate.
What is the SMILES notation for [(Z)-[(2S,4S)-2,4-dimethyl-1,3-dithiolan-2-yl]methylideneamino] N-methylcarbamate?
The canonical SMILES for [(Z)-[(2S,4S)-2,4-dimethyl-1,3-dithiolan-2-yl]methylideneamino] N-methylcarbamate is CNC(=O)O/N=C\[C@@]1(C)SC[C@H](C)S1.
What is the InChIKey of [(Z)-[(2S,4S)-2,4-dimethyl-1,3-dithiolan-2-yl]methylideneamino] N-methylcarbamate?
The InChIKey is GHFMMRFMDHDOBP-FQSHVDOQSA-N. The full InChI is InChI=1S/C8H14N2O2S2/c1-6-4-13-8(2,14-6)5-10-12-7(11)9-3/h5-6H,4H2,1-3H3,(H,9,11)/b10-5-/t6-,8-/m0/s1.
What are the key properties of [(Z)-[(2S,4S)-2,4-dimethyl-1,3-dithiolan-2-yl]methylideneamino] N-methylcarbamate?
[(Z)-[(2S,4S)-2,4-dimethyl-1,3-dithiolan-2-yl]methylideneamino] N-methylcarbamate has a molecular weight of 234.35 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(2S,4S)-2,4-dimethyl-1,3-dithiolan-2-yl]methylideneamino] N-methylcarbamate is sourced from PubChem (CID 93488674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).