(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methanethiol

C7H13NS — CID 117205534

IUPAC(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methanethiol
SMILESCN1CC=C(CS)CC1
InChIInChI=1S/C7H13NS/c1-8-4-2-7(6-9)3-5-8/h2,9H,3-6H2,1H3
InChIKeySTHWWRJPCSLPKK-UHFFFAOYSA-N
MW143.25 g/mol
LogP1.18
Rot. Bonds1

About (1-methyl-3,6-dihydro-2H-pyridin-4-yl)methanethiol

(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methanethiol (PubChem CID 117205534) has the molecular formula C7H13NS and a molecular weight of 143.25 g/mol. Its IUPAC name is (1-methyl-3,6-dihydro-2H-pyridin-4-yl)methanethiol.

Molecular Properties

Compound Name(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methanethiol
PubChem CID117205534
Molecular FormulaC7H13NS
Molecular Weight143.25 g/mol
Exact Mass143.08
IUPAC Name(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methanethiol
SMILESCN1CC=C(CS)CC1
InChIInChI=1S/C7H13NS/c1-8-4-2-7(6-9)3-5-8/h2,9H,3-6H2,1H3
InChIKeySTHWWRJPCSLPKK-UHFFFAOYSA-N
XLogP1.18
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.25
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-methyl-3,6-dihydro-2H-pyridin-4-yl)methanethiol?
The IUPAC name of (1-methyl-3,6-dihydro-2H-pyridin-4-yl)methanethiol (CID 117205534) is (1-methyl-3,6-dihydro-2H-pyridin-4-yl)methanethiol.
What is the SMILES notation for (1-methyl-3,6-dihydro-2H-pyridin-4-yl)methanethiol?
The canonical SMILES for (1-methyl-3,6-dihydro-2H-pyridin-4-yl)methanethiol is CN1CC=C(CS)CC1.
What is the InChIKey of (1-methyl-3,6-dihydro-2H-pyridin-4-yl)methanethiol?
The InChIKey is STHWWRJPCSLPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NS/c1-8-4-2-7(6-9)3-5-8/h2,9H,3-6H2,1H3.
What are the key properties of (1-methyl-3,6-dihydro-2H-pyridin-4-yl)methanethiol?
(1-methyl-3,6-dihydro-2H-pyridin-4-yl)methanethiol has a molecular weight of 143.25 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methyl-3,6-dihydro-2H-pyridin-4-yl)methanethiol is sourced from PubChem (CID 117205534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).