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

C14H27NO2S — CID 39782154

IUPAC(2S)-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-/m0/s1
InChIKeyVGNOFIWQWBMWNU-ZDUSSCGKSA-N
MW273.44 g/mol
LogP2.54
Rot. Bonds6

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

(2S)-N-[(1,1-dioxothian-4-yl)methyl]-6-methylhept-5-en-2-amine (PubChem CID 39782154) has the molecular formula C14H27NO2S and a molecular weight of 273.44 g/mol. Its IUPAC name is (2S)-N-[(1,1-dioxothian-4-yl)methyl]-6-methylhept-5-en-2-amine.

Molecular Properties

Compound Name(2S)-N-[(1,1-dioxothian-4-yl)methyl]-6-methylhept-5-en-2-amine
PubChem CID39782154
Molecular FormulaC14H27NO2S
Molecular Weight273.44 g/mol
Exact Mass273.18
IUPAC Name(2S)-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-/m0/s1
InChIKeyVGNOFIWQWBMWNU-ZDUSSCGKSA-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'}

Analyze (2S)-N-[(1,1-dioxothian-4-yl)methyl]-6-methylhept-5-en-2-amine with MolForge

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Related Compounds

(2R)-6-methyl-N-[[(3S)-1-methylpiperidin-3-yl]methyl]hept-5-en-2-amine
CID 97231847
N-(6-methylhept-5-en-2-yl)-1,1-dioxothiolan-3-amine
CID 115707641
3-[(6-methylhept-5-en-2-ylamino)methyl]cyclohexan-1-ol
CID 75428345
N-[(1,1-dioxothian-4-yl)methyl]pentan-3-amine
CID 115896677
N-[(1,1-dioxothiolan-3-yl)methyl]octan-2-amine
CID 54915595
N-[(1,1-dioxothian-4-yl)methyl]-1-(1-methylcyclopropyl)ethanamine
CID 115896671
(2R)-1-(6-methylhept-5-en-2-ylamino)propan-2-ol
CID 103906843
(3R)-3-(cyclopentylmethylamino)butan-1-ol
CID 103923917
(2S)-N-[(1,1-dioxothian-4-yl)methyl]-1-(2-methylsulfanylphenyl)propan-2-amine
CID 99853737
2-[(1,1-dioxothiolan-3-yl)methylamino]-N-pentan-2-ylpropanamide
CID 54914910
4-(3-methylbutyl)thiane 1,1-dioxide
CID 155094619
N-[(1,1-dioxothiolan-3-yl)methyl]-3-methoxybutan-2-amine
CID 115708252

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(1,1-dioxothian-4-yl)methyl]-6-methylhept-5-en-2-amine?
The IUPAC name of (2S)-N-[(1,1-dioxothian-4-yl)methyl]-6-methylhept-5-en-2-amine (CID 39782154) is (2S)-N-[(1,1-dioxothian-4-yl)methyl]-6-methylhept-5-en-2-amine.
What is the SMILES notation for (2S)-N-[(1,1-dioxothian-4-yl)methyl]-6-methylhept-5-en-2-amine?
The canonical SMILES for (2S)-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 (2S)-N-[(1,1-dioxothian-4-yl)methyl]-6-methylhept-5-en-2-amine?
The InChIKey is VGNOFIWQWBMWNU-ZDUSSCGKSA-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-/m0/s1.
What are the key properties of (2S)-N-[(1,1-dioxothian-4-yl)methyl]-6-methylhept-5-en-2-amine?
(2S)-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 (2S)-N-[(1,1-dioxothian-4-yl)methyl]-6-methylhept-5-en-2-amine is sourced from PubChem (CID 39782154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).