2-(cyclohexa-1,5-dien-1-ylmethylsulfinyl)-N-methylethanamine;molecular hydrogen

C10H19NOS — CID 153396559

IUPAC2-(cyclohexa-1,5-dien-1-ylmethylsulfinyl)-N-methylethanamine;molecular hydrogen
SMILESCNCCS(=O)CC1=CCCC=C1.[H][H]
InChIInChI=1S/C10H17NOS.H2/c1-11-7-8-13(12)9-10-5-3-2-4-6-10;/h3,5-6,11H,2,4,7-9H2,1H3;1H
InChIKeyMXXVALNDZAMNML-UHFFFAOYSA-N
MW201.34 g/mol
LogP1.48
Rot. Bonds5

About 2-(cyclohexa-1,5-dien-1-ylmethylsulfinyl)-N-methylethanamine;molecular hydrogen

2-(cyclohexa-1,5-dien-1-ylmethylsulfinyl)-N-methylethanamine;molecular hydrogen (PubChem CID 153396559) has the molecular formula C10H19NOS and a molecular weight of 201.34 g/mol. Its IUPAC name is 2-(cyclohexa-1,5-dien-1-ylmethylsulfinyl)-N-methylethanamine;molecular hydrogen.

Molecular Properties

Compound Name2-(cyclohexa-1,5-dien-1-ylmethylsulfinyl)-N-methylethanamine;molecular hydrogen
PubChem CID153396559
Molecular FormulaC10H19NOS
Molecular Weight201.34 g/mol
Exact Mass201.12
IUPAC Name2-(cyclohexa-1,5-dien-1-ylmethylsulfinyl)-N-methylethanamine;molecular hydrogen
SMILESCNCCS(=O)CC1=CCCC=C1.[H][H]
InChIInChI=1S/C10H17NOS.H2/c1-11-7-8-13(12)9-10-5-3-2-4-6-10;/h3,5-6,11H,2,4,7-9H2,1H3;1H
InChIKeyMXXVALNDZAMNML-UHFFFAOYSA-N
XLogP1.48
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.34
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-Methylhex-4-enylsulfinyl)propan-1-amine
CID 58684183
2-(5-Methylhex-4-enylsulfinyl)ethanamine
CID 58685047
N-[[4-(2-methylpropylsulfonyl)cyclohexa-2,4-dien-1-yl]methyl]ethanamine
CID 126636715
N-[2-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylethyl]butan-1-amine
CID 143091925
ethane;5-ethenyl-N-methyl-1,1-dioxo-4-[(Z)-prop-1-enyl]-2,3-dihydrothiophen-3-amine
CID 143342092
4-[(1Z)-buta-1,3-dienyl]-5-ethenyl-N-methyl-1,1-dioxo-2,3-dihydrothiophen-3-amine;ethane
CID 143342384
1-[4-[(Z)-but-1-enyl]-5-ethenyl-1,1-dioxo-2,3-dihydrothiophen-3-yl]-N-methylmethanamine;ethane
CID 143342445
4-[(Z)-but-1-enyl]-5-ethenyl-N-methyl-1,1-dioxo-2,3-dihydrothiophen-3-amine;ethane
CID 143342866
4-[(Z)-but-1-enyl]-5-ethenyl-N-methyl-1-oxo-2,3-dihydrothiophen-3-amine;ethane
CID 143343051
ethane;5-ethenyl-N-methyl-1-oxo-4-[(Z)-prop-1-enyl]-2,3-dihydrothiophen-3-amine
CID 143587847
ethane;(2Z)-N-methyl-3-methylsulfinyl-2-[(Z)-prop-1-enyl]penta-2,4-dien-1-amine
CID 143601971
4-[(Z)-but-1-enyl]-5-ethenyl-1-oxo-2,3-dihydrothiophen-3-amine;ethane
CID 143601982

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexa-1,5-dien-1-ylmethylsulfinyl)-N-methylethanamine;molecular hydrogen?
The IUPAC name of 2-(cyclohexa-1,5-dien-1-ylmethylsulfinyl)-N-methylethanamine;molecular hydrogen (CID 153396559) is 2-(cyclohexa-1,5-dien-1-ylmethylsulfinyl)-N-methylethanamine;molecular hydrogen.
What is the SMILES notation for 2-(cyclohexa-1,5-dien-1-ylmethylsulfinyl)-N-methylethanamine;molecular hydrogen?
The canonical SMILES for 2-(cyclohexa-1,5-dien-1-ylmethylsulfinyl)-N-methylethanamine;molecular hydrogen is CNCCS(=O)CC1=CCCC=C1.[H][H].
What is the InChIKey of 2-(cyclohexa-1,5-dien-1-ylmethylsulfinyl)-N-methylethanamine;molecular hydrogen?
The InChIKey is MXXVALNDZAMNML-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NOS.H2/c1-11-7-8-13(12)9-10-5-3-2-4-6-10;/h3,5-6,11H,2,4,7-9H2,1H3;1H.
What are the key properties of 2-(cyclohexa-1,5-dien-1-ylmethylsulfinyl)-N-methylethanamine;molecular hydrogen?
2-(cyclohexa-1,5-dien-1-ylmethylsulfinyl)-N-methylethanamine;molecular hydrogen has a molecular weight of 201.34 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexa-1,5-dien-1-ylmethylsulfinyl)-N-methylethanamine;molecular hydrogen is sourced from PubChem (CID 153396559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).