N,N-dimethyl-1-[(3R)-4-methyl-3,6-dihydro-2H-thiopyran-3-yl]methanamine

C9H17NS — CID 164787816

IUPACN,N-dimethyl-1-[(3R)-4-methyl-3,6-dihydro-2H-thiopyran-3-yl]methanamine
SMILESCC1=CCSC[C@H]1CN(C)C
InChIInChI=1S/C9H17NS/c1-8-4-5-11-7-9(8)6-10(2)3/h4,9H,5-7H2,1-3H3/t9-/m1/s1
InChIKeyVUWJYMJEMMFWDQ-SECBINFHSA-N
MW171.31 g/mol
LogP1.86
Rot. Bonds2

About N,N-dimethyl-1-[(3R)-4-methyl-3,6-dihydro-2H-thiopyran-3-yl]methanamine

N,N-dimethyl-1-[(3R)-4-methyl-3,6-dihydro-2H-thiopyran-3-yl]methanamine (PubChem CID 164787816) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is N,N-dimethyl-1-[(3R)-4-methyl-3,6-dihydro-2H-thiopyran-3-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[(3R)-4-methyl-3,6-dihydro-2H-thiopyran-3-yl]methanamine
PubChem CID164787816
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC NameN,N-dimethyl-1-[(3R)-4-methyl-3,6-dihydro-2H-thiopyran-3-yl]methanamine
SMILESCC1=CCSC[C@H]1CN(C)C
InChIInChI=1S/C9H17NS/c1-8-4-5-11-7-9(8)6-10(2)3/h4,9H,5-7H2,1-3H3/t9-/m1/s1
InChIKeyVUWJYMJEMMFWDQ-SECBINFHSA-N
XLogP1.86
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(Ethylthio)methyl]-1-methyl-1,2,3,6-tetrahydropyridine
CID 14442215
1-methyl-4-(methylsulfanylmethyl)-3,6-dihydro-2H-pyridine
CID 14442222
5-(ethylsulfanylmethyl)-1-methyl-3,6-dihydro-2H-pyridine
CID 19933889
1-methyl-4-(propylsulfanylmethyl)-3,6-dihydro-2H-pyridine
CID 14442223
1-ethyl-4-(ethylsulfanylmethyl)-3,6-dihydro-2H-pyridine
CID 14442224
1-methyl-4-(2-methylsulfanylethyl)-3,6-dihydro-2H-pyridine
CID 14442226
1-methyl-4-(1-methylsulfanylethyl)-3,6-dihydro-2H-pyridine
CID 14442227
4-(ethylsulfanylmethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium iodide
CID 14442231
4-(ethylsulfanylmethyl)-1,1-dimethyl-3,6-dihydro-2H-pyridin-1-ium
CID 14442232
1-methyl-5-(methylsulfanylmethyl)-3,6-dihydro-2H-pyridine
CID 19933891
4-cyclohepta-1,3,5-trien-1-ylsulfanyl-N,N,3-trimethylbutan-1-amine
CID 124013447
N,N-dimethyl-3-[(3Z)-5-methylhexa-1,3,5-trien-2-yl]sulfanylbutan-1-amine
CID 142009462

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[(3R)-4-methyl-3,6-dihydro-2H-thiopyran-3-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[(3R)-4-methyl-3,6-dihydro-2H-thiopyran-3-yl]methanamine (CID 164787816) is N,N-dimethyl-1-[(3R)-4-methyl-3,6-dihydro-2H-thiopyran-3-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[(3R)-4-methyl-3,6-dihydro-2H-thiopyran-3-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[(3R)-4-methyl-3,6-dihydro-2H-thiopyran-3-yl]methanamine is CC1=CCSC[C@H]1CN(C)C.
What is the InChIKey of N,N-dimethyl-1-[(3R)-4-methyl-3,6-dihydro-2H-thiopyran-3-yl]methanamine?
The InChIKey is VUWJYMJEMMFWDQ-SECBINFHSA-N. The full InChI is InChI=1S/C9H17NS/c1-8-4-5-11-7-9(8)6-10(2)3/h4,9H,5-7H2,1-3H3/t9-/m1/s1.
What are the key properties of N,N-dimethyl-1-[(3R)-4-methyl-3,6-dihydro-2H-thiopyran-3-yl]methanamine?
N,N-dimethyl-1-[(3R)-4-methyl-3,6-dihydro-2H-thiopyran-3-yl]methanamine has a molecular weight of 171.31 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[(3R)-4-methyl-3,6-dihydro-2H-thiopyran-3-yl]methanamine is sourced from PubChem (CID 164787816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).