N-(3-methylbutyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine

C9H17NO2S — CID 60694979

IUPACN-(3-methylbutyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
SMILESCC(C)CCNC1C=CS(=O)(=O)C1
InChIInChI=1S/C9H17NO2S/c1-8(2)3-5-10-9-4-6-13(11,12)7-9/h4,6,8-10H,3,5,7H2,1-2H3
InChIKeyYYFAMPAEAVITBV-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.93
Rot. Bonds4

About N-(3-methylbutyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine

N-(3-methylbutyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine (PubChem CID 60694979) has the molecular formula C9H17NO2S and a molecular weight of 203.31 g/mol. Its IUPAC name is N-(3-methylbutyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine.

Molecular Properties

Compound NameN-(3-methylbutyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
PubChem CID60694979
Molecular FormulaC9H17NO2S
Molecular Weight203.31 g/mol
Exact Mass203.10
IUPAC NameN-(3-methylbutyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine
SMILESCC(C)CCNC1C=CS(=O)(=O)C1
InChIInChI=1S/C9H17NO2S/c1-8(2)3-5-10-9-4-6-13(11,12)7-9/h4,6,8-10H,3,5,7H2,1-2H3
InChIKeyYYFAMPAEAVITBV-UHFFFAOYSA-N
XLogP0.93
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The IUPAC name of N-(3-methylbutyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine (CID 60694979) is N-(3-methylbutyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine.
What is the SMILES notation for N-(3-methylbutyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The canonical SMILES for N-(3-methylbutyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine is CC(C)CCNC1C=CS(=O)(=O)C1.
What is the InChIKey of N-(3-methylbutyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
The InChIKey is YYFAMPAEAVITBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2S/c1-8(2)3-5-10-9-4-6-13(11,12)7-9/h4,6,8-10H,3,5,7H2,1-2H3.
What are the key properties of N-(3-methylbutyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine?
N-(3-methylbutyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine has a molecular weight of 203.31 g/mol, XLogP of 0.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutyl)-1,1-dioxo-2,3-dihydrothiophen-3-amine is sourced from PubChem (CID 60694979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).