N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothian-3-amine

C13H27NO2S — CID 102904188

IUPACN-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothian-3-amine
SMILESCC(C)C(CNC1CCCS(=O)(=O)C1)C(C)C
InChIInChI=1S/C13H27NO2S/c1-10(2)13(11(3)4)8-14-12-6-5-7-17(15,16)9-12/h10-14H,5-9H2,1-4H3
InChIKeySJUORRGPYVBZNW-UHFFFAOYSA-N
MW261.43 g/mol
LogP2.08
Rot. Bonds5

About N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothian-3-amine

N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothian-3-amine (PubChem CID 102904188) has the molecular formula C13H27NO2S and a molecular weight of 261.43 g/mol. Its IUPAC name is N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothian-3-amine
PubChem CID102904188
Molecular FormulaC13H27NO2S
Molecular Weight261.43 g/mol
Exact Mass261.18
IUPAC NameN-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothian-3-amine
SMILESCC(C)C(CNC1CCCS(=O)(=O)C1)C(C)C
InChIInChI=1S/C13H27NO2S/c1-10(2)13(11(3)4)8-14-12-6-5-7-17(15,16)9-12/h10-14H,5-9H2,1-4H3
InChIKeySJUORRGPYVBZNW-UHFFFAOYSA-N
XLogP2.08
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyclopropylpropyl)-1,1-dioxothian-3-amine
CID 115900871
N-(2,2-difluoroethyl)-1,1-dioxothian-3-amine
CID 63922755
N-(2,2-dimethoxyethyl)-1,1-dioxothian-3-amine
CID 63923418
1,1-dioxo-N-(2-piperidin-1-ylpropyl)thian-3-amine
CID 63921831
(3R)-1,1-dioxo-N-propan-2-ylthian-3-amine
CID 176810874
1-(cyclopropylamino)-N-(1,1-dioxothian-3-yl)propane-2-sulfonamide
CID 106065916
1,1-dioxo-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]thian-3-amine
CID 79353196
N-(1,1-dioxothian-3-yl)-N',N'-dimethylethane-1,2-diamine
CID 63909084
N-nonyl-1,1-dioxothian-3-amine
CID 63923728
N-[(4-methylcyclohexyl)methyl]-1,1-dioxothian-3-amine
CID 63923240
N-(1,1-dioxothian-3-yl)-1-(methylamino)propane-2-sulfonamide
CID 106065944
N-[(3,3-difluorocyclopentyl)methyl]-1,1-dioxothian-3-amine
CID 114150616

Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothian-3-amine?
The IUPAC name of N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothian-3-amine (CID 102904188) is N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothian-3-amine.
What is the SMILES notation for N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothian-3-amine?
The canonical SMILES for N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothian-3-amine is CC(C)C(CNC1CCCS(=O)(=O)C1)C(C)C.
What is the InChIKey of N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothian-3-amine?
The InChIKey is SJUORRGPYVBZNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2S/c1-10(2)13(11(3)4)8-14-12-6-5-7-17(15,16)9-12/h10-14H,5-9H2,1-4H3.
What are the key properties of N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothian-3-amine?
N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothian-3-amine has a molecular weight of 261.43 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-2-propan-2-ylbutyl)-1,1-dioxothian-3-amine is sourced from PubChem (CID 102904188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).