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

C9H15NO2S2 — CID 14202437

IUPACethyl N-[1-(1,3-dithian-2-ylidene)ethyl]carbamate
SMILESCCOC(=O)NC(C)=C1SCCCS1
InChIInChI=1S/C9H15NO2S2/c1-3-12-9(11)10-7(2)8-13-5-4-6-14-8/h3-6H2,1-2H3,(H,10,11)
InChIKeyUXQKDHAFCGLBFP-UHFFFAOYSA-N
MW233.36 g/mol
LogP2.79
Rot. Bonds2

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

ethyl N-[1-(1,3-dithian-2-ylidene)ethyl]carbamate (PubChem CID 14202437) has the molecular formula C9H15NO2S2 and a molecular weight of 233.36 g/mol. Its IUPAC name is ethyl N-[1-(1,3-dithian-2-ylidene)ethyl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-(1,3-dithian-2-ylidene)ethyl]carbamate
PubChem CID14202437
Molecular FormulaC9H15NO2S2
Molecular Weight233.36 g/mol
Exact Mass233.05
IUPAC Nameethyl N-[1-(1,3-dithian-2-ylidene)ethyl]carbamate
SMILESCCOC(=O)NC(C)=C1SCCCS1
InChIInChI=1S/C9H15NO2S2/c1-3-12-9(11)10-7(2)8-13-5-4-6-14-8/h3-6H2,1-2H3,(H,10,11)
InChIKeyUXQKDHAFCGLBFP-UHFFFAOYSA-N
XLogP2.79
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 160975753
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CID 19787554
1,3-dithiolan-2-ylidene(ethoxy)methanol
CID 13461147
ethyl N-(cyclopropanecarbonyl)carbamate
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ethyl N-(2,4-dioxo-1,3-thiazolidin-3-yl)carbamate
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methyl 3-(ethoxycarbonylamino)-2-methylbut-2-enoate
CID 173031659
ethyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 15726645
ethyl N-(3,4-dihydro-2H-thiochromen-6-ylmethyl)carbamate
CID 110786963
ethyl 2-(1,3-dithiolan-2-ylidene)-2-isocyanoacetate
CID 22943127
methyl N-[2-(1,3-dithian-2-ylidene)propylidene]carbamate
CID 54552539
(cyclohexane);ethyl acetate
CID 173021642

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-(1,3-dithian-2-ylidene)ethyl]carbamate?
The IUPAC name of ethyl N-[1-(1,3-dithian-2-ylidene)ethyl]carbamate (CID 14202437) is ethyl N-[1-(1,3-dithian-2-ylidene)ethyl]carbamate.
What is the SMILES notation for ethyl N-[1-(1,3-dithian-2-ylidene)ethyl]carbamate?
The canonical SMILES for ethyl N-[1-(1,3-dithian-2-ylidene)ethyl]carbamate is CCOC(=O)NC(C)=C1SCCCS1.
What is the InChIKey of ethyl N-[1-(1,3-dithian-2-ylidene)ethyl]carbamate?
The InChIKey is UXQKDHAFCGLBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2S2/c1-3-12-9(11)10-7(2)8-13-5-4-6-14-8/h3-6H2,1-2H3,(H,10,11).
What are the key properties of ethyl N-[1-(1,3-dithian-2-ylidene)ethyl]carbamate?
ethyl N-[1-(1,3-dithian-2-ylidene)ethyl]carbamate has a molecular weight of 233.36 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-(1,3-dithian-2-ylidene)ethyl]carbamate is sourced from PubChem (CID 14202437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).