(4S)-N,N-dimethyl-4-methylsulfanylcyclohexa-1,5-dien-1-amine

C9H15NS — CID 118891671

IUPAC(4S)-N,N-dimethyl-4-methylsulfanylcyclohexa-1,5-dien-1-amine
SMILESCS[C@@H]1C=CC(N(C)C)=CC1
InChIInChI=1S/C9H15NS/c1-10(2)8-4-6-9(11-3)7-5-8/h4-6,9H,7H2,1-3H3/t9-/m1/s1
InChIKeyHCTBKKGXCBXOBS-SECBINFHSA-N
MW169.29 g/mol
LogP2.12
Rot. Bonds2

About (4S)-N,N-dimethyl-4-methylsulfanylcyclohexa-1,5-dien-1-amine

(4S)-N,N-dimethyl-4-methylsulfanylcyclohexa-1,5-dien-1-amine (PubChem CID 118891671) has the molecular formula C9H15NS and a molecular weight of 169.29 g/mol. Its IUPAC name is (4S)-N,N-dimethyl-4-methylsulfanylcyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name(4S)-N,N-dimethyl-4-methylsulfanylcyclohexa-1,5-dien-1-amine
PubChem CID118891671
Molecular FormulaC9H15NS
Molecular Weight169.29 g/mol
Exact Mass169.09
IUPAC Name(4S)-N,N-dimethyl-4-methylsulfanylcyclohexa-1,5-dien-1-amine
SMILESCS[C@@H]1C=CC(N(C)C)=CC1
InChIInChI=1S/C9H15NS/c1-10(2)8-4-6-9(11-3)7-5-8/h4-6,9H,7H2,1-3H3/t9-/m1/s1
InChIKeyHCTBKKGXCBXOBS-SECBINFHSA-N
XLogP2.12
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.29
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-N,N-dimethyl-4-methylsulfanylcyclohexa-1,5-dien-1-amine?
The IUPAC name of (4S)-N,N-dimethyl-4-methylsulfanylcyclohexa-1,5-dien-1-amine (CID 118891671) is (4S)-N,N-dimethyl-4-methylsulfanylcyclohexa-1,5-dien-1-amine.
What is the SMILES notation for (4S)-N,N-dimethyl-4-methylsulfanylcyclohexa-1,5-dien-1-amine?
The canonical SMILES for (4S)-N,N-dimethyl-4-methylsulfanylcyclohexa-1,5-dien-1-amine is CS[C@@H]1C=CC(N(C)C)=CC1.
What is the InChIKey of (4S)-N,N-dimethyl-4-methylsulfanylcyclohexa-1,5-dien-1-amine?
The InChIKey is HCTBKKGXCBXOBS-SECBINFHSA-N. The full InChI is InChI=1S/C9H15NS/c1-10(2)8-4-6-9(11-3)7-5-8/h4-6,9H,7H2,1-3H3/t9-/m1/s1.
What are the key properties of (4S)-N,N-dimethyl-4-methylsulfanylcyclohexa-1,5-dien-1-amine?
(4S)-N,N-dimethyl-4-methylsulfanylcyclohexa-1,5-dien-1-amine has a molecular weight of 169.29 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N,N-dimethyl-4-methylsulfanylcyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 118891671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).