methyl N-[2-(1,3-dithian-2-ylidene)propylidene]carbamate

C9H13NO2S2 — CID 54552539

IUPACmethyl N-[2-(1,3-dithian-2-ylidene)propylidene]carbamate
SMILESCOC(=O)N=CC(C)=C1SCCCS1
InChIInChI=1S/C9H13NO2S2/c1-7(6-10-9(11)12-2)8-13-4-3-5-14-8/h6H,3-5H2,1-2H3
InChIKeyZKXIRRAQWOGLDU-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.93
Rot. Bonds1

About methyl N-[2-(1,3-dithian-2-ylidene)propylidene]carbamate

methyl N-[2-(1,3-dithian-2-ylidene)propylidene]carbamate (PubChem CID 54552539) has the molecular formula C9H13NO2S2 and a molecular weight of 231.34 g/mol. Its IUPAC name is methyl N-[2-(1,3-dithian-2-ylidene)propylidene]carbamate.

Molecular Properties

Compound Namemethyl N-[2-(1,3-dithian-2-ylidene)propylidene]carbamate
PubChem CID54552539
Molecular FormulaC9H13NO2S2
Molecular Weight231.34 g/mol
Exact Mass231.04
IUPAC Namemethyl N-[2-(1,3-dithian-2-ylidene)propylidene]carbamate
SMILESCOC(=O)N=CC(C)=C1SCCCS1
InChIInChI=1S/C9H13NO2S2/c1-7(6-10-9(11)12-2)8-13-4-3-5-14-8/h6H,3-5H2,1-2H3
InChIKeyZKXIRRAQWOGLDU-UHFFFAOYSA-N
XLogP2.93
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-(1,3-dithian-2-ylidene)propylidene]carbamate?
The IUPAC name of methyl N-[2-(1,3-dithian-2-ylidene)propylidene]carbamate (CID 54552539) is methyl N-[2-(1,3-dithian-2-ylidene)propylidene]carbamate.
What is the SMILES notation for methyl N-[2-(1,3-dithian-2-ylidene)propylidene]carbamate?
The canonical SMILES for methyl N-[2-(1,3-dithian-2-ylidene)propylidene]carbamate is COC(=O)N=CC(C)=C1SCCCS1.
What is the InChIKey of methyl N-[2-(1,3-dithian-2-ylidene)propylidene]carbamate?
The InChIKey is ZKXIRRAQWOGLDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S2/c1-7(6-10-9(11)12-2)8-13-4-3-5-14-8/h6H,3-5H2,1-2H3.
What are the key properties of methyl N-[2-(1,3-dithian-2-ylidene)propylidene]carbamate?
methyl N-[2-(1,3-dithian-2-ylidene)propylidene]carbamate has a molecular weight of 231.34 g/mol, XLogP of 2.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-(1,3-dithian-2-ylidene)propylidene]carbamate is sourced from PubChem (CID 54552539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).