1,3-dithian-2-yl(methyl)carbamic acid

C6H11NO2S2 — CID 174987855

IUPAC1,3-dithian-2-yl(methyl)carbamic acid
SMILESCN(C(=O)O)C1SCCCS1
InChIInChI=1S/C6H11NO2S2/c1-7(5(8)9)6-10-3-2-4-11-6/h6H,2-4H2,1H3,(H,8,9)
InChIKeyLLZHTIWDZNZCHD-UHFFFAOYSA-N
MW193.29 g/mol
LogP1.75
Rot. Bonds1

About 1,3-dithian-2-yl(methyl)carbamic acid

1,3-dithian-2-yl(methyl)carbamic acid (PubChem CID 174987855) has the molecular formula C6H11NO2S2 and a molecular weight of 193.29 g/mol. Its IUPAC name is 1,3-dithian-2-yl(methyl)carbamic acid.

Molecular Properties

Compound Name1,3-dithian-2-yl(methyl)carbamic acid
PubChem CID174987855
Molecular FormulaC6H11NO2S2
Molecular Weight193.29 g/mol
Exact Mass193.02
IUPAC Name1,3-dithian-2-yl(methyl)carbamic acid
SMILESCN(C(=O)O)C1SCCCS1
InChIInChI=1S/C6H11NO2S2/c1-7(5(8)9)6-10-3-2-4-11-6/h6H,2-4H2,1H3,(H,8,9)
InChIKeyLLZHTIWDZNZCHD-UHFFFAOYSA-N
XLogP1.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1,3-dithian-2-yl(methyl)carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methoxy-N-methyl-1,3-dithiane-2-carboxamide
CID 53309195
diphenylmethanone;2-methyl-1,3-dithiane
CID 87291576
N-methyl-N-phenylthiane-2-carboxamide
CID 110856898
5-(1,3-dithian-2-yl)-N,N-dimethylpent-2-yn-1-amine;oxalic acid
CID 14652288
(2-iodocyclododecyl)-methylcarbamic acid
CID 71431982
[(1S)-1-(1,3-dithian-2-yl)ethyl] acetate
CID 14290522
methyl-[3-(propan-2-ylamino)cyclobutyl]carbamic acid
CID 68805154
methyl-(4-oxocyclohexyl)carbamic acid
CID 22236346
bis(1,3-dithian-2-yl)methanol
CID 15195213
N-(4-aminocyclohexyl)-N-methylthiane-2-carboxamide
CID 80596316
1,3-dioxol-2-yl(methyl)carbamic acid
CID 54009924
methyl-[(3S)-pyrrolidin-3-yl]carbamic acid
CID 66936290

Frequently Asked Questions

What is the IUPAC name of 1,3-dithian-2-yl(methyl)carbamic acid?
The IUPAC name of 1,3-dithian-2-yl(methyl)carbamic acid (CID 174987855) is 1,3-dithian-2-yl(methyl)carbamic acid.
What is the SMILES notation for 1,3-dithian-2-yl(methyl)carbamic acid?
The canonical SMILES for 1,3-dithian-2-yl(methyl)carbamic acid is CN(C(=O)O)C1SCCCS1.
What is the InChIKey of 1,3-dithian-2-yl(methyl)carbamic acid?
The InChIKey is LLZHTIWDZNZCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2S2/c1-7(5(8)9)6-10-3-2-4-11-6/h6H,2-4H2,1H3,(H,8,9).
What are the key properties of 1,3-dithian-2-yl(methyl)carbamic acid?
1,3-dithian-2-yl(methyl)carbamic acid has a molecular weight of 193.29 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dithian-2-yl(methyl)carbamic acid is sourced from PubChem (CID 174987855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).