N-[(1,1-dioxothiolan-2-yl)methyl]-5,5-dimethylthian-3-amine

C12H23NO2S2 — CID 81039272

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]-5,5-dimethylthian-3-amine
SMILESCC1(C)CSCC(NCC2CCCS2(=O)=O)C1
InChIInChI=1S/C12H23NO2S2/c1-12(2)6-10(8-16-9-12)13-7-11-4-3-5-17(11,14)15/h10-11,13H,3-9H2,1-2H3
InChIKeyALRIRHSHIWQIDA-UHFFFAOYSA-N
MW277.45 g/mol
LogP1.68
Rot. Bonds3

About N-[(1,1-dioxothiolan-2-yl)methyl]-5,5-dimethylthian-3-amine

N-[(1,1-dioxothiolan-2-yl)methyl]-5,5-dimethylthian-3-amine (PubChem CID 81039272) has the molecular formula C12H23NO2S2 and a molecular weight of 277.45 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-2-yl)methyl]-5,5-dimethylthian-3-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]-5,5-dimethylthian-3-amine
PubChem CID81039272
Molecular FormulaC12H23NO2S2
Molecular Weight277.45 g/mol
Exact Mass277.12
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]-5,5-dimethylthian-3-amine
SMILESCC1(C)CSCC(NCC2CCCS2(=O)=O)C1
InChIInChI=1S/C12H23NO2S2/c1-12(2)6-10(8-16-9-12)13-7-11-4-3-5-17(11,14)15/h10-11,13H,3-9H2,1-2H3
InChIKeyALRIRHSHIWQIDA-UHFFFAOYSA-N
XLogP1.68
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.45
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(cyclobutylmethyl)-5,5-dimethylthian-3-amine
CID 79956232
N-[(1,1-dioxothiolan-2-yl)methyl]-1,1-dioxothiolan-3-amine
CID 81039030
N-[(1,1-dioxothiolan-2-yl)methyl]-3-propan-2-ylcyclobutan-1-amine
CID 103562120
N-[(1,1-dioxothiolan-2-yl)methyl]pyrrolidin-3-amine
CID 81039653
N-[(1,1-dioxothiolan-2-yl)methyl]oxepan-4-amine
CID 81039147
N-[(1,1-dioxothiolan-2-yl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-amine
CID 81038601
N-[(1,1-dioxothiolan-2-yl)methyl]-5,5-dimethyl-4,6-dihydro-1,3-thiazin-2-amine
CID 113294351
2-tert-butyl-N-[(1,1-dioxothiolan-2-yl)methyl]cyclohexan-1-amine
CID 81038779
N-[(1,1-dioxothiolan-2-yl)methyl]ethanamine
CID 81039627
3-[(5,5-dimethylthian-3-yl)amino]-N-methylpropanamide
CID 79958079
6-chloro-N-[(1,1-dioxothiolan-2-yl)methyl]-2,2-dimethyl-1,3-dihydroinden-1-amine
CID 83066625
[1-[[(5,5-dimethylthian-3-yl)amino]methyl]cyclopropyl]methanol
CID 115454320

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-5,5-dimethylthian-3-amine?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-5,5-dimethylthian-3-amine (CID 81039272) is N-[(1,1-dioxothiolan-2-yl)methyl]-5,5-dimethylthian-3-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]-5,5-dimethylthian-3-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]-5,5-dimethylthian-3-amine is CC1(C)CSCC(NCC2CCCS2(=O)=O)C1.
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]-5,5-dimethylthian-3-amine?
The InChIKey is ALRIRHSHIWQIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S2/c1-12(2)6-10(8-16-9-12)13-7-11-4-3-5-17(11,14)15/h10-11,13H,3-9H2,1-2H3.
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]-5,5-dimethylthian-3-amine?
N-[(1,1-dioxothiolan-2-yl)methyl]-5,5-dimethylthian-3-amine has a molecular weight of 277.45 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-2-yl)methyl]-5,5-dimethylthian-3-amine is sourced from PubChem (CID 81039272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).