N-[(1,1-dioxothian-2-yl)-thiophen-2-ylmethyl]propan-1-amine

C13H21NO2S2 — CID 113422005

IUPACN-[(1,1-dioxothian-2-yl)-thiophen-2-ylmethyl]propan-1-amine
SMILESCCCNC(c1cccs1)C1CCCCS1(=O)=O
InChIInChI=1S/C13H21NO2S2/c1-2-8-14-13(11-6-5-9-17-11)12-7-3-4-10-18(12,15)16/h5-6,9,12-14H,2-4,7-8,10H2,1H3
InChIKeyAKVFBZIWUVRCMF-UHFFFAOYSA-N
MW287.45 g/mol
LogP2.76
Rot. Bonds5

About N-[(1,1-dioxothian-2-yl)-thiophen-2-ylmethyl]propan-1-amine

N-[(1,1-dioxothian-2-yl)-thiophen-2-ylmethyl]propan-1-amine (PubChem CID 113422005) has the molecular formula C13H21NO2S2 and a molecular weight of 287.45 g/mol. Its IUPAC name is N-[(1,1-dioxothian-2-yl)-thiophen-2-ylmethyl]propan-1-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothian-2-yl)-thiophen-2-ylmethyl]propan-1-amine
PubChem CID113422005
Molecular FormulaC13H21NO2S2
Molecular Weight287.45 g/mol
Exact Mass287.10
IUPAC NameN-[(1,1-dioxothian-2-yl)-thiophen-2-ylmethyl]propan-1-amine
SMILESCCCNC(c1cccs1)C1CCCCS1(=O)=O
InChIInChI=1S/C13H21NO2S2/c1-2-8-14-13(11-6-5-9-17-11)12-7-3-4-10-18(12,15)16/h5-6,9,12-14H,2-4,7-8,10H2,1H3
InChIKeyAKVFBZIWUVRCMF-UHFFFAOYSA-N
XLogP2.76
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.45
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(3-bromothiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-amine
CID 104519034
N-[(5-bromo-4-methylthiophen-2-yl)-(1,1-dioxothian-2-yl)methyl]propan-1-amine
CID 104518986
N-[cyclopropyl(thiophen-2-yl)methyl]propan-1-amine
CID 43495964
N-[(4-ethylcyclohexyl)-thiophen-2-ylmethyl]propan-1-amine
CID 64776035
N-[(1,1-dioxothian-2-yl)-(5-fluoro-3-pyridinyl)methyl]propan-1-amine
CID 115805156
1-(1,1-dioxothian-2-yl)-N-propyl-3-thiophen-3-ylpropan-1-amine
CID 115857152
N-[(4-tert-butylcyclohexyl)-thiophen-2-ylmethyl]propan-1-amine
CID 63501793
N-[(1,1-dioxothian-2-yl)-(4-methoxy-1-methylpyrazol-5-yl)methyl]propan-1-amine
CID 105047228
N-[(2-methyloxolan-3-yl)-thiophen-2-ylmethyl]propan-1-amine
CID 79759544
N-[1-(1,1-dioxothian-2-yl)-2-(4-iodophenyl)ethyl]propan-1-amine
CID 115864313
2-(1-chloro-2-thiophen-2-ylethyl)thiane 1,1-dioxide
CID 104522122
2-butoxy-N-[cyclopentyl(thiophen-2-yl)methyl]ethanamine
CID 61170868

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothian-2-yl)-thiophen-2-ylmethyl]propan-1-amine?
The IUPAC name of N-[(1,1-dioxothian-2-yl)-thiophen-2-ylmethyl]propan-1-amine (CID 113422005) is N-[(1,1-dioxothian-2-yl)-thiophen-2-ylmethyl]propan-1-amine.
What is the SMILES notation for N-[(1,1-dioxothian-2-yl)-thiophen-2-ylmethyl]propan-1-amine?
The canonical SMILES for N-[(1,1-dioxothian-2-yl)-thiophen-2-ylmethyl]propan-1-amine is CCCNC(c1cccs1)C1CCCCS1(=O)=O.
What is the InChIKey of N-[(1,1-dioxothian-2-yl)-thiophen-2-ylmethyl]propan-1-amine?
The InChIKey is AKVFBZIWUVRCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2S2/c1-2-8-14-13(11-6-5-9-17-11)12-7-3-4-10-18(12,15)16/h5-6,9,12-14H,2-4,7-8,10H2,1H3.
What are the key properties of N-[(1,1-dioxothian-2-yl)-thiophen-2-ylmethyl]propan-1-amine?
N-[(1,1-dioxothian-2-yl)-thiophen-2-ylmethyl]propan-1-amine has a molecular weight of 287.45 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothian-2-yl)-thiophen-2-ylmethyl]propan-1-amine is sourced from PubChem (CID 113422005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).