(4S)-N-(cyclohexen-1-yl)-4,4a,5a,6,7,8,9,9a-octahydrodibenzothiophen-4-amine

C18H25NS — CID 135218342

IUPAC(4S)-N-(cyclohexen-1-yl)-4,4a,5a,6,7,8,9,9a-octahydrodibenzothiophen-4-amine
SMILESC1=C[C@H](NC2=CCCCC2)C2SC3CCCCC3C2=C1
InChIInChI=1S/C18H25NS/c1-2-7-13(8-3-1)19-16-11-6-10-15-14-9-4-5-12-17(14)20-18(15)16/h6-7,10-11,14,16-19H,1-5,8-9,12H2/t14?,16-,17?,18?/m0/s1
InChIKeyIPIAFLSLYAIAAL-YTLHEZQNSA-N
MW287.47 g/mol
LogP4.57
Rot. Bonds2

About (4S)-N-(cyclohexen-1-yl)-4,4a,5a,6,7,8,9,9a-octahydrodibenzothiophen-4-amine

(4S)-N-(cyclohexen-1-yl)-4,4a,5a,6,7,8,9,9a-octahydrodibenzothiophen-4-amine (PubChem CID 135218342) has the molecular formula C18H25NS and a molecular weight of 287.47 g/mol. Its IUPAC name is (4S)-N-(cyclohexen-1-yl)-4,4a,5a,6,7,8,9,9a-octahydrodibenzothiophen-4-amine.

Molecular Properties

Compound Name(4S)-N-(cyclohexen-1-yl)-4,4a,5a,6,7,8,9,9a-octahydrodibenzothiophen-4-amine
PubChem CID135218342
Molecular FormulaC18H25NS
Molecular Weight287.47 g/mol
Exact Mass287.17
IUPAC Name(4S)-N-(cyclohexen-1-yl)-4,4a,5a,6,7,8,9,9a-octahydrodibenzothiophen-4-amine
SMILESC1=C[C@H](NC2=CCCCC2)C2SC3CCCCC3C2=C1
InChIInChI=1S/C18H25NS/c1-2-7-13(8-3-1)19-16-11-6-10-15-14-9-4-5-12-17(14)20-18(15)16/h6-7,10-11,14,16-19H,1-5,8-9,12H2/t14?,16-,17?,18?/m0/s1
InChIKeyIPIAFLSLYAIAAL-YTLHEZQNSA-N
XLogP4.57
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.47
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-(cyclohexen-1-yl)-4,4a,5a,6,7,8,9,9a-octahydrodibenzothiophen-4-amine?
The IUPAC name of (4S)-N-(cyclohexen-1-yl)-4,4a,5a,6,7,8,9,9a-octahydrodibenzothiophen-4-amine (CID 135218342) is (4S)-N-(cyclohexen-1-yl)-4,4a,5a,6,7,8,9,9a-octahydrodibenzothiophen-4-amine.
What is the SMILES notation for (4S)-N-(cyclohexen-1-yl)-4,4a,5a,6,7,8,9,9a-octahydrodibenzothiophen-4-amine?
The canonical SMILES for (4S)-N-(cyclohexen-1-yl)-4,4a,5a,6,7,8,9,9a-octahydrodibenzothiophen-4-amine is C1=C[C@H](NC2=CCCCC2)C2SC3CCCCC3C2=C1.
What is the InChIKey of (4S)-N-(cyclohexen-1-yl)-4,4a,5a,6,7,8,9,9a-octahydrodibenzothiophen-4-amine?
The InChIKey is IPIAFLSLYAIAAL-YTLHEZQNSA-N. The full InChI is InChI=1S/C18H25NS/c1-2-7-13(8-3-1)19-16-11-6-10-15-14-9-4-5-12-17(14)20-18(15)16/h6-7,10-11,14,16-19H,1-5,8-9,12H2/t14?,16-,17?,18?/m0/s1.
What are the key properties of (4S)-N-(cyclohexen-1-yl)-4,4a,5a,6,7,8,9,9a-octahydrodibenzothiophen-4-amine?
(4S)-N-(cyclohexen-1-yl)-4,4a,5a,6,7,8,9,9a-octahydrodibenzothiophen-4-amine has a molecular weight of 287.47 g/mol, XLogP of 4.57, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-(cyclohexen-1-yl)-4,4a,5a,6,7,8,9,9a-octahydrodibenzothiophen-4-amine is sourced from PubChem (CID 135218342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).