3-(trimethyl-λ4-sulfanyl)cyclohexa-1,3-dien-1-amine

C9H17NS — CID 89191424

IUPAC3-(trimethyl-λ4-sulfanyl)cyclohexa-1,3-dien-1-amine
SMILESCS(C)(C)C1=CCCC(N)=C1
InChIInChI=1S/C9H17NS/c1-11(2,3)9-6-4-5-8(10)7-9/h6-7H,4-5,10H2,1-3H3
InChIKeyUTZWFDPPXCUART-UHFFFAOYSA-N
MW171.31 g/mol
LogP2.20
Rot. Bonds1

About 3-(trimethyl-λ4-sulfanyl)cyclohexa-1,3-dien-1-amine

3-(trimethyl-λ4-sulfanyl)cyclohexa-1,3-dien-1-amine (PubChem CID 89191424) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 3-(trimethyl-λ4-sulfanyl)cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name3-(trimethyl-λ4-sulfanyl)cyclohexa-1,3-dien-1-amine
PubChem CID89191424
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name3-(trimethyl-λ4-sulfanyl)cyclohexa-1,3-dien-1-amine
SMILESCS(C)(C)C1=CCCC(N)=C1
InChIInChI=1S/C9H17NS/c1-11(2,3)9-6-4-5-8(10)7-9/h6-7H,4-5,10H2,1-3H3
InChIKeyUTZWFDPPXCUART-UHFFFAOYSA-N
XLogP2.20
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(trimethyl-λ4-sulfanyl)cyclohexa-1,3-dien-1-amine?
The IUPAC name of 3-(trimethyl-λ4-sulfanyl)cyclohexa-1,3-dien-1-amine (CID 89191424) is 3-(trimethyl-λ4-sulfanyl)cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 3-(trimethyl-λ4-sulfanyl)cyclohexa-1,3-dien-1-amine?
The canonical SMILES for 3-(trimethyl-λ4-sulfanyl)cyclohexa-1,3-dien-1-amine is CS(C)(C)C1=CCCC(N)=C1.
What is the InChIKey of 3-(trimethyl-λ4-sulfanyl)cyclohexa-1,3-dien-1-amine?
The InChIKey is UTZWFDPPXCUART-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-11(2,3)9-6-4-5-8(10)7-9/h6-7H,4-5,10H2,1-3H3.
What are the key properties of 3-(trimethyl-λ4-sulfanyl)cyclohexa-1,3-dien-1-amine?
3-(trimethyl-λ4-sulfanyl)cyclohexa-1,3-dien-1-amine has a molecular weight of 171.31 g/mol, XLogP of 2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trimethyl-λ4-sulfanyl)cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 89191424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).