1-[2-(1,1-dioxothian-3-yl)ethyl]cyclopentan-1-amine

C12H23NO2S — CID 115074208

IUPAC1-[2-(1,1-dioxothian-3-yl)ethyl]cyclopentan-1-amine
SMILESNC1(CCC2CCCS(=O)(=O)C2)CCCC1
InChIInChI=1S/C12H23NO2S/c13-12(6-1-2-7-12)8-5-11-4-3-9-16(14,15)10-11/h11H,1-10,13H2
InChIKeyMPZUCUMZTXHPDP-UHFFFAOYSA-N
MW245.39 g/mol
LogP1.86
Rot. Bonds3

About 1-[2-(1,1-dioxothian-3-yl)ethyl]cyclopentan-1-amine

1-[2-(1,1-dioxothian-3-yl)ethyl]cyclopentan-1-amine (PubChem CID 115074208) has the molecular formula C12H23NO2S and a molecular weight of 245.39 g/mol. Its IUPAC name is 1-[2-(1,1-dioxothian-3-yl)ethyl]cyclopentan-1-amine.

Molecular Properties

Compound Name1-[2-(1,1-dioxothian-3-yl)ethyl]cyclopentan-1-amine
PubChem CID115074208
Molecular FormulaC12H23NO2S
Molecular Weight245.39 g/mol
Exact Mass245.14
IUPAC Name1-[2-(1,1-dioxothian-3-yl)ethyl]cyclopentan-1-amine
SMILESNC1(CCC2CCCS(=O)(=O)C2)CCCC1
InChIInChI=1S/C12H23NO2S/c13-12(6-1-2-7-12)8-5-11-4-3-9-16(14,15)10-11/h11H,1-10,13H2
InChIKeyMPZUCUMZTXHPDP-UHFFFAOYSA-N
XLogP1.86
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.39
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(1,1-dioxothian-4-yl)ethyl]cyclopentan-1-amine
CID 115074188
3-[2-(2-ethylpiperidin-2-yl)ethyl]thiane 1,1-dioxide
CID 117271660
1-[2-(1,1-dioxothiolan-2-yl)ethyl]cyclohexan-1-amine
CID 115074255
(1,1-dioxothian-3-yl)methanamine;hydrochloride
CID 84669194
1-[2-(thian-3-yl)ethyl]cyclopentan-1-amine
CID 115074209
(3S)-3-(chloromethyl)thiane 1,1-dioxide
CID 124510199
1-(2-pyrrolidin-3-ylethyl)cyclohexan-1-amine
CID 115074244
3-[2-(2-ethylpiperidin-2-yl)ethyl]thiolane 1,1-dioxide
CID 117271576
1-[2-(3-fluorocyclohexyl)ethyl]cyclopropan-1-amine
CID 105441799
4-(1,1-dioxothian-3-yl)but-2-yn-1-ol
CID 117265411
3-(cyclohexylmethyl)-1,1-dioxothiolan-3-amine
CID 115338022
[2-[(1,1-dioxothian-3-yl)methyl]piperidin-2-yl]methanol
CID 115103670

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxothian-3-yl)ethyl]cyclopentan-1-amine?
The IUPAC name of 1-[2-(1,1-dioxothian-3-yl)ethyl]cyclopentan-1-amine (CID 115074208) is 1-[2-(1,1-dioxothian-3-yl)ethyl]cyclopentan-1-amine.
What is the SMILES notation for 1-[2-(1,1-dioxothian-3-yl)ethyl]cyclopentan-1-amine?
The canonical SMILES for 1-[2-(1,1-dioxothian-3-yl)ethyl]cyclopentan-1-amine is NC1(CCC2CCCS(=O)(=O)C2)CCCC1.
What is the InChIKey of 1-[2-(1,1-dioxothian-3-yl)ethyl]cyclopentan-1-amine?
The InChIKey is MPZUCUMZTXHPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2S/c13-12(6-1-2-7-12)8-5-11-4-3-9-16(14,15)10-11/h11H,1-10,13H2.
What are the key properties of 1-[2-(1,1-dioxothian-3-yl)ethyl]cyclopentan-1-amine?
1-[2-(1,1-dioxothian-3-yl)ethyl]cyclopentan-1-amine has a molecular weight of 245.39 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxothian-3-yl)ethyl]cyclopentan-1-amine is sourced from PubChem (CID 115074208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).