acetylene;5-methyl-4-methylsulfanyl-1-propan-2-yl-3,6-dihydro-2H-pyridine

C12H21NS — CID 170633791

IUPACacetylene;5-methyl-4-methylsulfanyl-1-propan-2-yl-3,6-dihydro-2H-pyridine
SMILESC#C.CSC1=C(C)CN(C(C)C)CC1
InChIInChI=1S/C10H19NS.C2H2/c1-8(2)11-6-5-10(12-4)9(3)7-11;1-2/h8H,5-7H2,1-4H3;1-2H
InChIKeyKSBNMBAVZRMAGD-UHFFFAOYSA-N
MW211.37 g/mol
LogP2.99
Rot. Bonds2

About acetylene;5-methyl-4-methylsulfanyl-1-propan-2-yl-3,6-dihydro-2H-pyridine

acetylene;5-methyl-4-methylsulfanyl-1-propan-2-yl-3,6-dihydro-2H-pyridine (PubChem CID 170633791) has the molecular formula C12H21NS and a molecular weight of 211.37 g/mol. Its IUPAC name is acetylene;5-methyl-4-methylsulfanyl-1-propan-2-yl-3,6-dihydro-2H-pyridine.

Molecular Properties

Compound Nameacetylene;5-methyl-4-methylsulfanyl-1-propan-2-yl-3,6-dihydro-2H-pyridine
PubChem CID170633791
Molecular FormulaC12H21NS
Molecular Weight211.37 g/mol
Exact Mass211.14
IUPAC Nameacetylene;5-methyl-4-methylsulfanyl-1-propan-2-yl-3,6-dihydro-2H-pyridine
SMILESC#C.CSC1=C(C)CN(C(C)C)CC1
InChIInChI=1S/C10H19NS.C2H2/c1-8(2)11-6-5-10(12-4)9(3)7-11;1-2/h8H,5-7H2,1-4H3;1-2H
InChIKeyKSBNMBAVZRMAGD-UHFFFAOYSA-N
XLogP2.99
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.37
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;5-methyl-4-methylsulfanyl-1-propan-2-yl-3,6-dihydro-2H-pyridine?
The IUPAC name of acetylene;5-methyl-4-methylsulfanyl-1-propan-2-yl-3,6-dihydro-2H-pyridine (CID 170633791) is acetylene;5-methyl-4-methylsulfanyl-1-propan-2-yl-3,6-dihydro-2H-pyridine.
What is the SMILES notation for acetylene;5-methyl-4-methylsulfanyl-1-propan-2-yl-3,6-dihydro-2H-pyridine?
The canonical SMILES for acetylene;5-methyl-4-methylsulfanyl-1-propan-2-yl-3,6-dihydro-2H-pyridine is C#C.CSC1=C(C)CN(C(C)C)CC1.
What is the InChIKey of acetylene;5-methyl-4-methylsulfanyl-1-propan-2-yl-3,6-dihydro-2H-pyridine?
The InChIKey is KSBNMBAVZRMAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NS.C2H2/c1-8(2)11-6-5-10(12-4)9(3)7-11;1-2/h8H,5-7H2,1-4H3;1-2H.
What are the key properties of acetylene;5-methyl-4-methylsulfanyl-1-propan-2-yl-3,6-dihydro-2H-pyridine?
acetylene;5-methyl-4-methylsulfanyl-1-propan-2-yl-3,6-dihydro-2H-pyridine has a molecular weight of 211.37 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;5-methyl-4-methylsulfanyl-1-propan-2-yl-3,6-dihydro-2H-pyridine is sourced from PubChem (CID 170633791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).