(2R)-N-[(1,1-dioxothian-4-yl)methyl]-6-methylhept-5-en-2-amine

C14H27NO2S — CID 39782156

IUPAC(2R)-N-[(1,1-dioxothian-4-yl)methyl]-6-methylhept-5-en-2-amine
SMILESCC(C)=CCC[C@@H](C)NCC1CCS(=O)(=O)CC1
InChIInChI=1S/C14H27NO2S/c1-12(2)5-4-6-13(3)15-11-14-7-9-18(16,17)10-8-14/h5,13-15H,4,6-11H2,1-3H3/t13-/m1/s1
InChIKeyVGNOFIWQWBMWNU-CYBMUJFWSA-N
MW273.44 g/mol
LogP2.54
Rot. Bonds6

About (2R)-N-[(1,1-dioxothian-4-yl)methyl]-6-methylhept-5-en-2-amine

(2R)-N-[(1,1-dioxothian-4-yl)methyl]-6-methylhept-5-en-2-amine (PubChem CID 39782156) has the molecular formula C14H27NO2S and a molecular weight of 273.44 g/mol. Its IUPAC name is (2R)-N-[(1,1-dioxothian-4-yl)methyl]-6-methylhept-5-en-2-amine.

Molecular Properties

Compound Name(2R)-N-[(1,1-dioxothian-4-yl)methyl]-6-methylhept-5-en-2-amine
PubChem CID39782156
Molecular FormulaC14H27NO2S
Molecular Weight273.44 g/mol
Exact Mass273.18
IUPAC Name(2R)-N-[(1,1-dioxothian-4-yl)methyl]-6-methylhept-5-en-2-amine
SMILESCC(C)=CCC[C@@H](C)NCC1CCS(=O)(=O)CC1
InChIInChI=1S/C14H27NO2S/c1-12(2)5-4-6-13(3)15-11-14-7-9-18(16,17)10-8-14/h5,13-15H,4,6-11H2,1-3H3/t13-/m1/s1
InChIKeyVGNOFIWQWBMWNU-CYBMUJFWSA-N
XLogP2.54
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.44
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[[(1S)-cyclohex-3-en-1-yl]methyl]-2-ethyl-2-methylsulfonylbutan-1-amine
CID 97240117
N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-4-methylsulfonylbutan-2-amine
CID 121516694
4-Piperidyl-2-sulfolene
CID 129783306
3-Piperidyl-2-sulfolene
CID 129783540
2-Methyl-5-methylsulfonyl-3-prop-2-enylpiperidine
CID 123213929
N-[[4-(2-methylpropylsulfonyl)cyclohexa-2,4-dien-1-yl]methyl]ethanamine
CID 126636715
8-Methyl-6,6-dioxo-6lambda6-thia-9-azaspiro[4.5]dec-2-ene-10-thione
CID 138718431
N-[2-(4-methylcyclohexa-1,3-dien-1-yl)sulfonylethyl]butan-1-amine
CID 143091925
(Z)-N-methyl-2-(3-methyl-1,1-dioxothian-4-yl)but-2-en-1-amine
CID 166827972
4-methyl-N-(2-methylsulfonylethyl)cyclohex-3-en-1-amine
CID 177317651
(2S)-N-[(1,1-dioxothian-4-yl)methyl]-6-methylhept-5-en-2-amine
CID 39782154
N-(cyclohex-3-en-1-ylmethyl)-1,1-dioxothiolan-3-amine
CID 43181943

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(1,1-dioxothian-4-yl)methyl]-6-methylhept-5-en-2-amine?
The IUPAC name of (2R)-N-[(1,1-dioxothian-4-yl)methyl]-6-methylhept-5-en-2-amine (CID 39782156) is (2R)-N-[(1,1-dioxothian-4-yl)methyl]-6-methylhept-5-en-2-amine.
What is the SMILES notation for (2R)-N-[(1,1-dioxothian-4-yl)methyl]-6-methylhept-5-en-2-amine?
The canonical SMILES for (2R)-N-[(1,1-dioxothian-4-yl)methyl]-6-methylhept-5-en-2-amine is CC(C)=CCC[C@@H](C)NCC1CCS(=O)(=O)CC1.
What is the InChIKey of (2R)-N-[(1,1-dioxothian-4-yl)methyl]-6-methylhept-5-en-2-amine?
The InChIKey is VGNOFIWQWBMWNU-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H27NO2S/c1-12(2)5-4-6-13(3)15-11-14-7-9-18(16,17)10-8-14/h5,13-15H,4,6-11H2,1-3H3/t13-/m1/s1.
What are the key properties of (2R)-N-[(1,1-dioxothian-4-yl)methyl]-6-methylhept-5-en-2-amine?
(2R)-N-[(1,1-dioxothian-4-yl)methyl]-6-methylhept-5-en-2-amine has a molecular weight of 273.44 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(1,1-dioxothian-4-yl)methyl]-6-methylhept-5-en-2-amine is sourced from PubChem (CID 39782156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).