(4S)-6-methyl-4-(3-methyl-2,3-dihydrothiophen-5-yl)cyclohexa-1,5-dien-1-amine

C12H17NS — CID 71080621

IUPAC(4S)-6-methyl-4-(3-methyl-2,3-dihydrothiophen-5-yl)cyclohexa-1,5-dien-1-amine
SMILESCC1=C[C@@H](C2=CC(C)CS2)CC=C1N
InChIInChI=1S/C12H17NS/c1-8-5-12(14-7-8)10-3-4-11(13)9(2)6-10/h4-6,8,10H,3,7,13H2,1-2H3/t8?,10-/m0/s1
InChIKeyBQKUODGGTUKICP-HTLJXXAVSA-N
MW207.34 g/mol
LogP3.06
Rot. Bonds1

About (4S)-6-methyl-4-(3-methyl-2,3-dihydrothiophen-5-yl)cyclohexa-1,5-dien-1-amine

(4S)-6-methyl-4-(3-methyl-2,3-dihydrothiophen-5-yl)cyclohexa-1,5-dien-1-amine (PubChem CID 71080621) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is (4S)-6-methyl-4-(3-methyl-2,3-dihydrothiophen-5-yl)cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name(4S)-6-methyl-4-(3-methyl-2,3-dihydrothiophen-5-yl)cyclohexa-1,5-dien-1-amine
PubChem CID71080621
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name(4S)-6-methyl-4-(3-methyl-2,3-dihydrothiophen-5-yl)cyclohexa-1,5-dien-1-amine
SMILESCC1=C[C@@H](C2=CC(C)CS2)CC=C1N
InChIInChI=1S/C12H17NS/c1-8-5-12(14-7-8)10-3-4-11(13)9(2)6-10/h4-6,8,10H,3,7,13H2,1-2H3/t8?,10-/m0/s1
InChIKeyBQKUODGGTUKICP-HTLJXXAVSA-N
XLogP3.06
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-methyl-4-(3-methyl-2,3-dihydrothiophen-5-yl)cyclohexa-1,5-dien-1-amine?
The IUPAC name of (4S)-6-methyl-4-(3-methyl-2,3-dihydrothiophen-5-yl)cyclohexa-1,5-dien-1-amine (CID 71080621) is (4S)-6-methyl-4-(3-methyl-2,3-dihydrothiophen-5-yl)cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for (4S)-6-methyl-4-(3-methyl-2,3-dihydrothiophen-5-yl)cyclohexa-1,5-dien-1-amine?
The canonical SMILES for (4S)-6-methyl-4-(3-methyl-2,3-dihydrothiophen-5-yl)cyclohexa-1,5-dien-1-amine is CC1=C[C@@H](C2=CC(C)CS2)CC=C1N.
What is the InChIKey of (4S)-6-methyl-4-(3-methyl-2,3-dihydrothiophen-5-yl)cyclohexa-1,5-dien-1-amine?
The InChIKey is BQKUODGGTUKICP-HTLJXXAVSA-N. The full InChI is InChI=1S/C12H17NS/c1-8-5-12(14-7-8)10-3-4-11(13)9(2)6-10/h4-6,8,10H,3,7,13H2,1-2H3/t8?,10-/m0/s1.
What are the key properties of (4S)-6-methyl-4-(3-methyl-2,3-dihydrothiophen-5-yl)cyclohexa-1,5-dien-1-amine?
(4S)-6-methyl-4-(3-methyl-2,3-dihydrothiophen-5-yl)cyclohexa-1,5-dien-1-amine has a molecular weight of 207.34 g/mol, XLogP of 3.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-methyl-4-(3-methyl-2,3-dihydrothiophen-5-yl)cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 71080621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).