5-tert-butylsulfanyl-3-methyl-1H-pyridine-2-thione

C10H15NS2 — CID 102544997

IUPAC5-tert-butylsulfanyl-3-methyl-1H-pyridine-2-thione
SMILESCc1cc(SC(C)(C)C)c[nH]c1=S
InChIInChI=1S/C10H15NS2/c1-7-5-8(6-11-9(7)12)13-10(2,3)4/h5-6H,1-4H3,(H,11,12)
InChIKeyXKVWIARNSOBOQS-UHFFFAOYSA-N
MW213.37 g/mol
LogP3.94
Rot. Bonds1

About 5-tert-butylsulfanyl-3-methyl-1H-pyridine-2-thione

5-tert-butylsulfanyl-3-methyl-1H-pyridine-2-thione (PubChem CID 102544997) has the molecular formula C10H15NS2 and a molecular weight of 213.37 g/mol. Its IUPAC name is 5-tert-butylsulfanyl-3-methyl-1H-pyridine-2-thione.

Molecular Properties

Compound Name5-tert-butylsulfanyl-3-methyl-1H-pyridine-2-thione
PubChem CID102544997
Molecular FormulaC10H15NS2
Molecular Weight213.37 g/mol
Exact Mass213.06
IUPAC Name5-tert-butylsulfanyl-3-methyl-1H-pyridine-2-thione
SMILESCc1cc(SC(C)(C)C)c[nH]c1=S
InChIInChI=1S/C10H15NS2/c1-7-5-8(6-11-9(7)12)13-10(2,3)4/h5-6H,1-4H3,(H,11,12)
InChIKeyXKVWIARNSOBOQS-UHFFFAOYSA-N
XLogP3.94
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.37
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-5-(trifluoromethyl)-1H-pyridine-2-thione
CID 97033267
5-tert-butylsulfanyl-4-methyl-1H-pyridine-2-thione
CID 102545731
5-amino-3-methyl-1H-pyridine-2-thione
CID 62476746
5-[(Z)-hydroxyiminomethyl]-3-methyl-1H-pyridine-2-thione
CID 137138262
5-tert-butylsulfanyl-1H-pyridin-2-one
CID 102546857
1-bromo-4-tert-butylsulfanyl-2-methylbenzene
CID 121220452
5-(1-aminopropyl)-3-methyl-1H-pyridine-2-thione
CID 102544993
1,4-bis(tert-butylsulfanyl)benzene
CID 784937
5-[(S)-amino(phenyl)methyl]-3-methyl-1H-pyridine-2-thione
CID 124501585
5-tert-butylsulfanyl-2-methylphenol
CID 18679128
4-tert-butylsulfanyl-2-methylbenzoic acid
CID 81293487
N-tert-butyl-5-tert-butylsulfanyl-3-methylpyridin-2-amine
CID 102545114

Frequently Asked Questions

What is the IUPAC name of 5-tert-butylsulfanyl-3-methyl-1H-pyridine-2-thione?
The IUPAC name of 5-tert-butylsulfanyl-3-methyl-1H-pyridine-2-thione (CID 102544997) is 5-tert-butylsulfanyl-3-methyl-1H-pyridine-2-thione.
What is the SMILES notation for 5-tert-butylsulfanyl-3-methyl-1H-pyridine-2-thione?
The canonical SMILES for 5-tert-butylsulfanyl-3-methyl-1H-pyridine-2-thione is Cc1cc(SC(C)(C)C)c[nH]c1=S.
What is the InChIKey of 5-tert-butylsulfanyl-3-methyl-1H-pyridine-2-thione?
The InChIKey is XKVWIARNSOBOQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NS2/c1-7-5-8(6-11-9(7)12)13-10(2,3)4/h5-6H,1-4H3,(H,11,12).
What are the key properties of 5-tert-butylsulfanyl-3-methyl-1H-pyridine-2-thione?
5-tert-butylsulfanyl-3-methyl-1H-pyridine-2-thione has a molecular weight of 213.37 g/mol, XLogP of 3.94, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylsulfanyl-3-methyl-1H-pyridine-2-thione is sourced from PubChem (CID 102544997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).