(2-methyl-1,4,5,6,7,7b-hexahydrocyclopropa[c]thiochromen-7-yl)methanamine

C12H17NS — CID 123224243

IUPAC(2-methyl-1,4,5,6,7,7b-hexahydrocyclopropa[c]thiochromen-7-yl)methanamine
SMILESCC1=C2CC2C2=C(CCCC2CN)S1
InChIInChI=1S/C12H17NS/c1-7-9-5-10(9)12-8(6-13)3-2-4-11(12)14-7/h8,10H,2-6,13H2,1H3
InChIKeyPCGFBRBHGGXJQG-UHFFFAOYSA-N
MW207.34 g/mol
LogP3.04
Rot. Bonds1

About (2-methyl-1,4,5,6,7,7b-hexahydrocyclopropa[c]thiochromen-7-yl)methanamine

(2-methyl-1,4,5,6,7,7b-hexahydrocyclopropa[c]thiochromen-7-yl)methanamine (PubChem CID 123224243) has the molecular formula C12H17NS and a molecular weight of 207.34 g/mol. Its IUPAC name is (2-methyl-1,4,5,6,7,7b-hexahydrocyclopropa[c]thiochromen-7-yl)methanamine.

Molecular Properties

Compound Name(2-methyl-1,4,5,6,7,7b-hexahydrocyclopropa[c]thiochromen-7-yl)methanamine
PubChem CID123224243
Molecular FormulaC12H17NS
Molecular Weight207.34 g/mol
Exact Mass207.11
IUPAC Name(2-methyl-1,4,5,6,7,7b-hexahydrocyclopropa[c]thiochromen-7-yl)methanamine
SMILESCC1=C2CC2C2=C(CCCC2CN)S1
InChIInChI=1S/C12H17NS/c1-7-9-5-10(9)12-8(6-13)3-2-4-11(12)14-7/h8,10H,2-6,13H2,1H3
InChIKeyPCGFBRBHGGXJQG-UHFFFAOYSA-N
XLogP3.04
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.34
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Launch Full Analysis

Related Compounds

[2-Methyl-3-(3-methylpent-2-en-2-ylsulfanyl)cyclohex-2-en-1-yl]methanamine
CID 123720456
[2-Methyl-3-(3-methylbut-2-en-2-ylsulfanyl)cyclohex-2-en-1-yl]methanamine
CID 129016208
(4R)-5-methyl-6-thia-10-azatetracyclo[5.5.0.02,4.03,5]dodec-1(7)-ene
CID 164086171
[2-methyl-3-[(Z)-3-methylpent-2-en-2-yl]sulfanylcyclohex-2-en-1-yl]methanamine
CID 173733308

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,4,5,6,7,7b-hexahydrocyclopropa[c]thiochromen-7-yl)methanamine?
The IUPAC name of (2-methyl-1,4,5,6,7,7b-hexahydrocyclopropa[c]thiochromen-7-yl)methanamine (CID 123224243) is (2-methyl-1,4,5,6,7,7b-hexahydrocyclopropa[c]thiochromen-7-yl)methanamine.
What is the SMILES notation for (2-methyl-1,4,5,6,7,7b-hexahydrocyclopropa[c]thiochromen-7-yl)methanamine?
The canonical SMILES for (2-methyl-1,4,5,6,7,7b-hexahydrocyclopropa[c]thiochromen-7-yl)methanamine is CC1=C2CC2C2=C(CCCC2CN)S1.
What is the InChIKey of (2-methyl-1,4,5,6,7,7b-hexahydrocyclopropa[c]thiochromen-7-yl)methanamine?
The InChIKey is PCGFBRBHGGXJQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NS/c1-7-9-5-10(9)12-8(6-13)3-2-4-11(12)14-7/h8,10H,2-6,13H2,1H3.
What are the key properties of (2-methyl-1,4,5,6,7,7b-hexahydrocyclopropa[c]thiochromen-7-yl)methanamine?
(2-methyl-1,4,5,6,7,7b-hexahydrocyclopropa[c]thiochromen-7-yl)methanamine has a molecular weight of 207.34 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,4,5,6,7,7b-hexahydrocyclopropa[c]thiochromen-7-yl)methanamine is sourced from PubChem (CID 123224243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).