N-methyl-N-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]ethanamine;sulfane

C11H21NS — CID 143576021

IUPACN-methyl-N-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]ethanamine;sulfane
SMILESCCN(C)CC1=CC=CC(C)C1.S
InChIInChI=1S/C11H19N.H2S/c1-4-12(3)9-11-7-5-6-10(2)8-11;/h5-7,10H,4,8-9H2,1-3H3;1H2
InChIKeyHZLMOXGRDGDFCT-UHFFFAOYSA-N
MW199.36 g/mol
LogP2.57
Rot. Bonds3

About N-methyl-N-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]ethanamine;sulfane

N-methyl-N-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]ethanamine;sulfane (PubChem CID 143576021) has the molecular formula C11H21NS and a molecular weight of 199.36 g/mol. Its IUPAC name is N-methyl-N-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]ethanamine;sulfane.

Molecular Properties

Compound NameN-methyl-N-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]ethanamine;sulfane
PubChem CID143576021
Molecular FormulaC11H21NS
Molecular Weight199.36 g/mol
Exact Mass199.14
IUPAC NameN-methyl-N-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]ethanamine;sulfane
SMILESCCN(C)CC1=CC=CC(C)C1.S
InChIInChI=1S/C11H19N.H2S/c1-4-12(3)9-11-7-5-6-10(2)8-11;/h5-7,10H,4,8-9H2,1-3H3;1H2
InChIKeyHZLMOXGRDGDFCT-UHFFFAOYSA-N
XLogP2.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.36
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-ethyl-5-methylcyclohexa-1,3-diene
CID 123887743
N,5-dimethyl-N-oxidocyclohexa-1,3-dien-1-amine
CID 163587303
3-ethyl-3-[(5-methylcyclohexa-1,3-dien-1-yl)methoxymethyl]oxetane
CID 143809165
5-methylcyclohexa-1,3-dien-1-amine
CID 67612284
5-methylcyclohexa-1,3-diene-1-carbaldehyde
CID 71400816
(5S)-1-methoxy-5-methylcyclohexa-1,3-diene
CID 70326868
N-(5-methylcyclohexa-1,3-dien-1-yl)-N-phenyl-4-[4-(N-[4-[4-(N-[4-[4-(N-phenylanilino)phenyl]phenyl]anilino)phenyl]phenyl]anilino)phenyl]aniline
CID 146294835
[4-[[ethyl(methyl)amino]methyl]phenyl]methyl-trimethylazanium
CID 22889878
5-methylcyclohexa-1,3-diene-1-sulfonamide
CID 134238552
5-methyl-N-propylcyclohexa-1,3-diene-1-carboxamide
CID 143494937
5-butylcyclohexa-2,4-dien-1-amine
CID 146424387
N-ethenyl-5-methylcyclohexa-1,3-dien-1-amine
CID 146385734

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]ethanamine;sulfane?
The IUPAC name of N-methyl-N-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]ethanamine;sulfane (CID 143576021) is N-methyl-N-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]ethanamine;sulfane.
What is the SMILES notation for N-methyl-N-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]ethanamine;sulfane?
The canonical SMILES for N-methyl-N-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]ethanamine;sulfane is CCN(C)CC1=CC=CC(C)C1.S.
What is the InChIKey of N-methyl-N-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]ethanamine;sulfane?
The InChIKey is HZLMOXGRDGDFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N.H2S/c1-4-12(3)9-11-7-5-6-10(2)8-11;/h5-7,10H,4,8-9H2,1-3H3;1H2.
What are the key properties of N-methyl-N-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]ethanamine;sulfane?
N-methyl-N-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]ethanamine;sulfane has a molecular weight of 199.36 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(5-methylcyclohexa-1,3-dien-1-yl)methyl]ethanamine;sulfane is sourced from PubChem (CID 143576021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).