1-N-(1,1-dioxothian-4-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine

C12H26N2O2S — CID 43511654

IUPAC1-N-(1,1-dioxothian-4-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine
SMILESCC(C)C(CNC1CCS(=O)(=O)CC1)N(C)C
InChIInChI=1S/C12H26N2O2S/c1-10(2)12(14(3)4)9-13-11-5-7-17(15,16)8-6-11/h10-13H,5-9H2,1-4H3
InChIKeyCXRYTDKFWKTBMI-UHFFFAOYSA-N
MW262.42 g/mol
LogP0.74
Rot. Bonds5

About 1-N-(1,1-dioxothian-4-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine

1-N-(1,1-dioxothian-4-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine (PubChem CID 43511654) has the molecular formula C12H26N2O2S and a molecular weight of 262.42 g/mol. Its IUPAC name is 1-N-(1,1-dioxothian-4-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine.

Molecular Properties

Compound Name1-N-(1,1-dioxothian-4-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine
PubChem CID43511654
Molecular FormulaC12H26N2O2S
Molecular Weight262.42 g/mol
Exact Mass262.17
IUPAC Name1-N-(1,1-dioxothian-4-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine
SMILESCC(C)C(CNC1CCS(=O)(=O)CC1)N(C)C
InChIInChI=1S/C12H26N2O2S/c1-10(2)12(14(3)4)9-13-11-5-7-17(15,16)8-6-11/h10-13H,5-9H2,1-4H3
InChIKeyCXRYTDKFWKTBMI-UHFFFAOYSA-N
XLogP0.74
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-ethylsulfonylpropan-2-yl)-1-propan-2-ylpiperidin-4-amine
CID 86811497
1-(1,1-dioxidotetrahydro-2H-thiopyran-4-yl)piperazine
CID 46785848
1-ethylsulfonyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]propan-2-amine
CID 86782206
(2R)-1-ethylsulfonyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]propan-2-amine
CID 97856814
(2S)-1-ethylsulfonyl-N-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]propan-2-amine
CID 97856815
3-[[2-(Trifluoromethyl)piperazin-1-yl]methyl]thiolane 1,1-dioxide
CID 115101257
4-[[2-(Trifluoromethyl)piperazin-1-yl]methyl]thiane 1,1-dioxide
CID 115101264
N-tert-butyl-1,1-dioxothian-4-amine
CID 43511408
1,1-dioxo-N-propan-2-ylthian-4-amine
CID 43511423
N-butan-2-yl-1,1-dioxothian-4-amine
CID 43511425
N-(2-methylpropyl)-1,1-dioxothian-4-amine
CID 43511426
(3S)-3-(2-methylpropyl)-1,4-thiazinane 1,1-dioxide
CID 57733947

Frequently Asked Questions

What is the IUPAC name of 1-N-(1,1-dioxothian-4-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine?
The IUPAC name of 1-N-(1,1-dioxothian-4-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine (CID 43511654) is 1-N-(1,1-dioxothian-4-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine.
What is the SMILES notation for 1-N-(1,1-dioxothian-4-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine?
The canonical SMILES for 1-N-(1,1-dioxothian-4-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine is CC(C)C(CNC1CCS(=O)(=O)CC1)N(C)C.
What is the InChIKey of 1-N-(1,1-dioxothian-4-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine?
The InChIKey is CXRYTDKFWKTBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2O2S/c1-10(2)12(14(3)4)9-13-11-5-7-17(15,16)8-6-11/h10-13H,5-9H2,1-4H3.
What are the key properties of 1-N-(1,1-dioxothian-4-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine?
1-N-(1,1-dioxothian-4-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine has a molecular weight of 262.42 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(1,1-dioxothian-4-yl)-2-N,2-N,3-trimethylbutane-1,2-diamine is sourced from PubChem (CID 43511654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).