7-methyl-6-(2-methylprop-1-enylsulfanyl)-2,3,3a,4,5,7a-hexahydro-1H-isoindole

C13H21NS — CID 143198967

IUPAC7-methyl-6-(2-methylprop-1-enylsulfanyl)-2,3,3a,4,5,7a-hexahydro-1H-isoindole
SMILESCC(C)=CSC1=C(C)C2CNCC2CC1
InChIInChI=1S/C13H21NS/c1-9(2)8-15-13-5-4-11-6-14-7-12(11)10(13)3/h8,11-12,14H,4-7H2,1-3H3
InChIKeyWVUXHWLETLJMQW-UHFFFAOYSA-N
MW223.38 g/mol
LogP3.55
Rot. Bonds2

About 7-methyl-6-(2-methylprop-1-enylsulfanyl)-2,3,3a,4,5,7a-hexahydro-1H-isoindole

7-methyl-6-(2-methylprop-1-enylsulfanyl)-2,3,3a,4,5,7a-hexahydro-1H-isoindole (PubChem CID 143198967) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is 7-methyl-6-(2-methylprop-1-enylsulfanyl)-2,3,3a,4,5,7a-hexahydro-1H-isoindole.

Molecular Properties

Compound Name7-methyl-6-(2-methylprop-1-enylsulfanyl)-2,3,3a,4,5,7a-hexahydro-1H-isoindole
PubChem CID143198967
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name7-methyl-6-(2-methylprop-1-enylsulfanyl)-2,3,3a,4,5,7a-hexahydro-1H-isoindole
SMILESCC(C)=CSC1=C(C)C2CNCC2CC1
InChIInChI=1S/C13H21NS/c1-9(2)8-15-13-5-4-11-6-14-7-12(11)10(13)3/h8,11-12,14H,4-7H2,1-3H3
InChIKeyWVUXHWLETLJMQW-UHFFFAOYSA-N
XLogP3.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 7-methyl-6-(2-methylprop-1-enylsulfanyl)-2,3,3a,4,5,7a-hexahydro-1H-isoindole with MolForge

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Launch Full Analysis

Related Compounds

2-(2,6-Dimethylhept-5-en-1-yl)-1,3-thiazolidine
CID 3058776
1-(trichloromethylsulfanyl)-2,3,3a,4,5,6-hexahydro-1H-isoindole
CID 70425183
N-methyl-1-(2-methyl-3-prop-1-en-2-ylsulfanylcyclohex-2-en-1-yl)methanamine
CID 132196064
6-(1-bromoethenylsulfanyl)-7-ethyl-2,3,3a,4,5,7a-hexahydro-1H-isoindole
CID 143198975
N-(cyclohex-3-en-1-ylmethyl)-3-methylsulfanylpropan-1-amine
CID 61948786
N-(cyclohex-3-en-1-ylmethyl)-2-methyl-3-methylsulfanylpropan-1-amine
CID 63981701
2-Cyclohex-3-en-1-yl-5-methyl-1,3-thiazolidine
CID 66242662
1-cyclohex-3-en-1-yl-N-(thiolan-2-ylmethyl)methanamine
CID 80585009
1-cyclohex-3-en-1-yl-N-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80723820
N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-3-methylsulfinylpropan-1-amine
CID 86799421
N-[[(1R,6R)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-3-[(S)-methylsulfinyl]propan-1-amine
CID 99696844
N-[[(1R,6S)-2,6-dimethylcyclohex-2-en-1-yl]methyl]-3-[(S)-methylsulfinyl]propan-1-amine
CID 99696845

Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-(2-methylprop-1-enylsulfanyl)-2,3,3a,4,5,7a-hexahydro-1H-isoindole?
The IUPAC name of 7-methyl-6-(2-methylprop-1-enylsulfanyl)-2,3,3a,4,5,7a-hexahydro-1H-isoindole (CID 143198967) is 7-methyl-6-(2-methylprop-1-enylsulfanyl)-2,3,3a,4,5,7a-hexahydro-1H-isoindole.
What is the SMILES notation for 7-methyl-6-(2-methylprop-1-enylsulfanyl)-2,3,3a,4,5,7a-hexahydro-1H-isoindole?
The canonical SMILES for 7-methyl-6-(2-methylprop-1-enylsulfanyl)-2,3,3a,4,5,7a-hexahydro-1H-isoindole is CC(C)=CSC1=C(C)C2CNCC2CC1.
What is the InChIKey of 7-methyl-6-(2-methylprop-1-enylsulfanyl)-2,3,3a,4,5,7a-hexahydro-1H-isoindole?
The InChIKey is WVUXHWLETLJMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-9(2)8-15-13-5-4-11-6-14-7-12(11)10(13)3/h8,11-12,14H,4-7H2,1-3H3.
What are the key properties of 7-methyl-6-(2-methylprop-1-enylsulfanyl)-2,3,3a,4,5,7a-hexahydro-1H-isoindole?
7-methyl-6-(2-methylprop-1-enylsulfanyl)-2,3,3a,4,5,7a-hexahydro-1H-isoindole has a molecular weight of 223.38 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-(2-methylprop-1-enylsulfanyl)-2,3,3a,4,5,7a-hexahydro-1H-isoindole is sourced from PubChem (CID 143198967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).