2-(2,3-dihydrothiophen-5-yl)azepane;ethane

C12H23NS — CID 143383497

IUPAC2-(2,3-dihydrothiophen-5-yl)azepane;ethane
SMILESC1=C(C2CCCCCN2)SCC1.CC
InChIInChI=1S/C10H17NS.C2H6/c1-2-5-9(11-7-3-1)10-6-4-8-12-10;1-2/h6,9,11H,1-5,7-8H2;1-2H3
InChIKeyQDIHNCYUISKMDC-UHFFFAOYSA-N
MW213.39 g/mol
LogP3.57
Rot. Bonds1

About 2-(2,3-dihydrothiophen-5-yl)azepane;ethane

2-(2,3-dihydrothiophen-5-yl)azepane;ethane (PubChem CID 143383497) has the molecular formula C12H23NS and a molecular weight of 213.39 g/mol. Its IUPAC name is 2-(2,3-dihydrothiophen-5-yl)azepane;ethane.

Molecular Properties

Compound Name2-(2,3-dihydrothiophen-5-yl)azepane;ethane
PubChem CID143383497
Molecular FormulaC12H23NS
Molecular Weight213.39 g/mol
Exact Mass213.16
IUPAC Name2-(2,3-dihydrothiophen-5-yl)azepane;ethane
SMILESC1=C(C2CCCCCN2)SCC1.CC
InChIInChI=1S/C10H17NS.C2H6/c1-2-5-9(11-7-3-1)10-6-4-8-12-10;1-2/h6,9,11H,1-5,7-8H2;1-2H3
InChIKeyQDIHNCYUISKMDC-UHFFFAOYSA-N
XLogP3.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.39
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-3-methylidene-2-(2-methylsulfanylethyl)azepane
CID 118952193
4-(7-Methyl-2,3,4,5-tetrahydrothiepin-2-yl)-1,2,3,6-tetrahydropyridine
CID 123222101
2-[(Z)-1-methylsulfanylprop-1-enyl]azepane
CID 156530725
(2R)-N-(cyclohexen-1-ylmethyl)-1-ethylsulfanylpropan-2-amine
CID 163672391
(Z)-N-methyl-5-methylidene-6-methylsulfanylnon-2-en-4-amine
CID 166941662
2-butyl-2-[(Z)-prop-1-enyl]-1,3-thiazolidine
CID 169645272
N-[2-(cyclohexen-1-yl)ethyl]-5-methylthiolan-3-amine
CID 79942246
N-cyclohex-3-en-1-yl-5-methylthiolan-3-amine
CID 79949502
N-ethyl-3-methyl-1-(thiolan-2-yl)but-2-en-1-amine
CID 80621690
N,3-dimethyl-1-(thiolan-2-yl)but-2-en-1-amine
CID 80622829
3-methyl-N-propyl-1-(thiolan-2-yl)but-2-en-1-amine
CID 80626432
3-methyl-N-propyl-1-(thian-2-yl)but-2-en-1-amine
CID 80626712

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydrothiophen-5-yl)azepane;ethane?
The IUPAC name of 2-(2,3-dihydrothiophen-5-yl)azepane;ethane (CID 143383497) is 2-(2,3-dihydrothiophen-5-yl)azepane;ethane.
What is the SMILES notation for 2-(2,3-dihydrothiophen-5-yl)azepane;ethane?
The canonical SMILES for 2-(2,3-dihydrothiophen-5-yl)azepane;ethane is C1=C(C2CCCCCN2)SCC1.CC.
What is the InChIKey of 2-(2,3-dihydrothiophen-5-yl)azepane;ethane?
The InChIKey is QDIHNCYUISKMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NS.C2H6/c1-2-5-9(11-7-3-1)10-6-4-8-12-10;1-2/h6,9,11H,1-5,7-8H2;1-2H3.
What are the key properties of 2-(2,3-dihydrothiophen-5-yl)azepane;ethane?
2-(2,3-dihydrothiophen-5-yl)azepane;ethane has a molecular weight of 213.39 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydrothiophen-5-yl)azepane;ethane is sourced from PubChem (CID 143383497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).