N-(1,1-dioxothian-3-yl)-4,4-dimethylthian-3-amine

C12H23NO2S2 — CID 79948037

IUPACN-(1,1-dioxothian-3-yl)-4,4-dimethylthian-3-amine
SMILESCC1(C)CCSCC1NC1CCCS(=O)(=O)C1
InChIInChI=1S/C12H23NO2S2/c1-12(2)5-6-16-8-11(12)13-10-4-3-7-17(14,15)9-10/h10-11,13H,3-9H2,1-2H3
InChIKeyTXDVMVHITCXJOA-UHFFFAOYSA-N
MW277.45 g/mol
LogP1.68
Rot. Bonds2

About N-(1,1-dioxothian-3-yl)-4,4-dimethylthian-3-amine

N-(1,1-dioxothian-3-yl)-4,4-dimethylthian-3-amine (PubChem CID 79948037) has the molecular formula C12H23NO2S2 and a molecular weight of 277.45 g/mol. Its IUPAC name is N-(1,1-dioxothian-3-yl)-4,4-dimethylthian-3-amine.

Molecular Properties

Compound NameN-(1,1-dioxothian-3-yl)-4,4-dimethylthian-3-amine
PubChem CID79948037
Molecular FormulaC12H23NO2S2
Molecular Weight277.45 g/mol
Exact Mass277.12
IUPAC NameN-(1,1-dioxothian-3-yl)-4,4-dimethylthian-3-amine
SMILESCC1(C)CCSCC1NC1CCCS(=O)(=O)C1
InChIInChI=1S/C12H23NO2S2/c1-12(2)5-6-16-8-11(12)13-10-4-3-7-17(14,15)9-10/h10-11,13H,3-9H2,1-2H3
InChIKeyTXDVMVHITCXJOA-UHFFFAOYSA-N
XLogP1.68
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-3-yl)-4,4-dimethylthian-3-amine?
The IUPAC name of N-(1,1-dioxothian-3-yl)-4,4-dimethylthian-3-amine (CID 79948037) is N-(1,1-dioxothian-3-yl)-4,4-dimethylthian-3-amine.
What is the SMILES notation for N-(1,1-dioxothian-3-yl)-4,4-dimethylthian-3-amine?
The canonical SMILES for N-(1,1-dioxothian-3-yl)-4,4-dimethylthian-3-amine is CC1(C)CCSCC1NC1CCCS(=O)(=O)C1.
What is the InChIKey of N-(1,1-dioxothian-3-yl)-4,4-dimethylthian-3-amine?
The InChIKey is TXDVMVHITCXJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S2/c1-12(2)5-6-16-8-11(12)13-10-4-3-7-17(14,15)9-10/h10-11,13H,3-9H2,1-2H3.
What are the key properties of N-(1,1-dioxothian-3-yl)-4,4-dimethylthian-3-amine?
N-(1,1-dioxothian-3-yl)-4,4-dimethylthian-3-amine has a molecular weight of 277.45 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-3-yl)-4,4-dimethylthian-3-amine is sourced from PubChem (CID 79948037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).