N-(1-methylsulfanylbutan-2-yl)-1,1-dioxothian-3-amine

C10H21NO2S2 — CID 115901614

IUPACN-(1-methylsulfanylbutan-2-yl)-1,1-dioxothian-3-amine
SMILESCCC(CSC)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C10H21NO2S2/c1-3-9(7-14-2)11-10-5-4-6-15(12,13)8-10/h9-11H,3-8H2,1-2H3
InChIKeyDKFMVZQDTVBOBN-UHFFFAOYSA-N
MW251.42 g/mol
LogP1.29
Rot. Bonds5

About N-(1-methylsulfanylbutan-2-yl)-1,1-dioxothian-3-amine

N-(1-methylsulfanylbutan-2-yl)-1,1-dioxothian-3-amine (PubChem CID 115901614) has the molecular formula C10H21NO2S2 and a molecular weight of 251.42 g/mol. Its IUPAC name is N-(1-methylsulfanylbutan-2-yl)-1,1-dioxothian-3-amine.

Molecular Properties

Compound NameN-(1-methylsulfanylbutan-2-yl)-1,1-dioxothian-3-amine
PubChem CID115901614
Molecular FormulaC10H21NO2S2
Molecular Weight251.42 g/mol
Exact Mass251.10
IUPAC NameN-(1-methylsulfanylbutan-2-yl)-1,1-dioxothian-3-amine
SMILESCCC(CSC)NC1CCCS(=O)(=O)C1
InChIInChI=1S/C10H21NO2S2/c1-3-9(7-14-2)11-10-5-4-6-15(12,13)8-10/h9-11H,3-8H2,1-2H3
InChIKeyDKFMVZQDTVBOBN-UHFFFAOYSA-N
XLogP1.29
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.42
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1,1-dioxo-N-propan-2-ylthian-3-amine
CID 176810874
N-(5-methylheptan-3-yl)-1,1-dioxothiolan-3-amine
CID 43191011
N-heptan-4-yl-1,1-dioxothiolan-3-amine
CID 43191007
N-heptan-2-yl-1,1-dioxothian-3-amine
CID 63911252
3-[(1,1-dioxothian-3-yl)amino]-2-methylbutan-1-ol
CID 115901106
N-hept-6-en-3-yl-1,1-dioxothiolan-3-amine
CID 115707649
N-(1-methylsulfanylbutan-2-yl)thian-4-amine
CID 115901705
N-(1-methylsulfanylbutan-2-yl)oxan-4-amine
CID 115901812
N-[1-(4-ethylphenyl)propyl]-1,1-dioxothian-3-amine
CID 63923514
3-[(1,1-dioxothian-3-yl)amino]butanenitrile
CID 63922147
N-(2,2-difluoroethyl)-1,1-dioxothian-3-amine
CID 63922755
N-(1-methylsulfanylbutan-2-yl)thiolan-3-amine
CID 115901781

Frequently Asked Questions

What is the IUPAC name of N-(1-methylsulfanylbutan-2-yl)-1,1-dioxothian-3-amine?
The IUPAC name of N-(1-methylsulfanylbutan-2-yl)-1,1-dioxothian-3-amine (CID 115901614) is N-(1-methylsulfanylbutan-2-yl)-1,1-dioxothian-3-amine.
What is the SMILES notation for N-(1-methylsulfanylbutan-2-yl)-1,1-dioxothian-3-amine?
The canonical SMILES for N-(1-methylsulfanylbutan-2-yl)-1,1-dioxothian-3-amine is CCC(CSC)NC1CCCS(=O)(=O)C1.
What is the InChIKey of N-(1-methylsulfanylbutan-2-yl)-1,1-dioxothian-3-amine?
The InChIKey is DKFMVZQDTVBOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2S2/c1-3-9(7-14-2)11-10-5-4-6-15(12,13)8-10/h9-11H,3-8H2,1-2H3.
What are the key properties of N-(1-methylsulfanylbutan-2-yl)-1,1-dioxothian-3-amine?
N-(1-methylsulfanylbutan-2-yl)-1,1-dioxothian-3-amine has a molecular weight of 251.42 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylsulfanylbutan-2-yl)-1,1-dioxothian-3-amine is sourced from PubChem (CID 115901614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).