N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,1-dioxothian-4-amine

C15H21NO3S — CID 65431787

IUPACN-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(NCCc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C15H21NO3S/c17-20(18)9-5-14(6-10-20)16-7-3-12-1-2-15-13(11-12)4-8-19-15/h1-2,11,14,16H,3-10H2
InChIKeyMGCFADAGIIFXCS-UHFFFAOYSA-N
MW295.40 g/mol
LogP1.33
Rot. Bonds4

About N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,1-dioxothian-4-amine

N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,1-dioxothian-4-amine (PubChem CID 65431787) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,1-dioxothian-4-amine.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,1-dioxothian-4-amine
PubChem CID65431787
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC NameN-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,1-dioxothian-4-amine
SMILESO=S1(=O)CCC(NCCc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C15H21NO3S/c17-20(18)9-5-14(6-10-20)16-7-3-12-1-2-15-13(11-12)4-8-19-15/h1-2,11,14,16H,3-10H2
InChIKeyMGCFADAGIIFXCS-UHFFFAOYSA-N
XLogP1.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-methylpiperidin-4-amine
CID 65431601
N-[6-(2,3-dihydro-1-benzofuran-5-yl)hexyl]cyclopropanamine
CID 65308356
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]oxan-3-amine
CID 65447112
2-(2,3-dihydro-1-benzofuran-5-yl)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 110774382
[2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]cyclohexyl]methanol
CID 104934379
trans-(1R,2R)-2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]cycloheptane-1-carboxamide
CID 99633719
(3S)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-(2,2,2-trifluoroethyl)pyrrolidin-3-amine
CID 97055514
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-(pyridin-2-ylmethyl)piperidin-4-amine
CID 75428219
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2,2-dimethylcyclopentan-1-amine
CID 79870440
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methoxycyclopentan-1-amine
CID 65446730
N'-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]ethane-1,2-diamine
CID 65444450
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methylpropan-2-amine
CID 64866852

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,1-dioxothian-4-amine?
The IUPAC name of N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,1-dioxothian-4-amine (CID 65431787) is N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,1-dioxothian-4-amine.
What is the SMILES notation for N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,1-dioxothian-4-amine?
The canonical SMILES for N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,1-dioxothian-4-amine is O=S1(=O)CCC(NCCc2ccc3c(c2)CCO3)CC1.
What is the InChIKey of N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,1-dioxothian-4-amine?
The InChIKey is MGCFADAGIIFXCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c17-20(18)9-5-14(6-10-20)16-7-3-12-1-2-15-13(11-12)4-8-19-15/h1-2,11,14,16H,3-10H2.
What are the key properties of N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,1-dioxothian-4-amine?
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,1-dioxothian-4-amine has a molecular weight of 295.40 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1,1-dioxothian-4-amine is sourced from PubChem (CID 65431787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).