(3-methyl-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl)methanamine

C13H21NS — CID 129016113

IUPAC(3-methyl-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl)methanamine
SMILESCC1=CC2=C(SC1)C(CN)CCCCC2
InChIInChI=1S/C13H21NS/c1-10-7-11-5-3-2-4-6-12(8-14)13(11)15-9-10/h7,12H,2-6,8-9,14H2,1H3
InChIKeyYFWYGFJRRPOXAO-UHFFFAOYSA-N
MW223.38 g/mol
LogP3.47
Rot. Bonds1

About (3-methyl-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl)methanamine

(3-methyl-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl)methanamine (PubChem CID 129016113) has the molecular formula C13H21NS and a molecular weight of 223.38 g/mol. Its IUPAC name is (3-methyl-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl)methanamine.

Molecular Properties

Compound Name(3-methyl-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl)methanamine
PubChem CID129016113
Molecular FormulaC13H21NS
Molecular Weight223.38 g/mol
Exact Mass223.14
IUPAC Name(3-methyl-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl)methanamine
SMILESCC1=CC2=C(SC1)C(CN)CCCCC2
InChIInChI=1S/C13H21NS/c1-10-7-11-5-3-2-4-6-12(8-14)13(11)15-9-10/h7,12H,2-6,8-9,14H2,1H3
InChIKeyYFWYGFJRRPOXAO-UHFFFAOYSA-N
XLogP3.47
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl)methanamine?
The IUPAC name of (3-methyl-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl)methanamine (CID 129016113) is (3-methyl-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl)methanamine.
What is the SMILES notation for (3-methyl-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl)methanamine?
The canonical SMILES for (3-methyl-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl)methanamine is CC1=CC2=C(SC1)C(CN)CCCCC2.
What is the InChIKey of (3-methyl-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl)methanamine?
The InChIKey is YFWYGFJRRPOXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NS/c1-10-7-11-5-3-2-4-6-12(8-14)13(11)15-9-10/h7,12H,2-6,8-9,14H2,1H3.
What are the key properties of (3-methyl-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl)methanamine?
(3-methyl-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl)methanamine has a molecular weight of 223.38 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-5,6,7,8,9,10-hexahydro-2H-cycloocta[b]thiopyran-10-yl)methanamine is sourced from PubChem (CID 129016113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).