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

C9H17NS — CID 117205536

IUPAC(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)methanethiol
SMILESCC(C)N1CC=C(CS)CC1
InChIInChI=1S/C9H17NS/c1-8(2)10-5-3-9(7-11)4-6-10/h3,8,11H,4-7H2,1-2H3
InChIKeyATPRPOLYPPTTJM-UHFFFAOYSA-N
MW171.31 g/mol
LogP1.96
Rot. Bonds2

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

(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)methanethiol (PubChem CID 117205536) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is (1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)methanethiol.

Molecular Properties

Compound Name(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)methanethiol
PubChem CID117205536
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)methanethiol
SMILESCC(C)N1CC=C(CS)CC1
InChIInChI=1S/C9H17NS/c1-8(2)10-5-3-9(7-11)4-6-10/h3,8,11H,4-7H2,1-2H3
InChIKeyATPRPOLYPPTTJM-UHFFFAOYSA-N
XLogP1.96
TPSA3.24 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 51.96
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-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)methanethiol?
The IUPAC name of (1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)methanethiol (CID 117205536) is (1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)methanethiol.
What is the SMILES notation for (1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)methanethiol?
The canonical SMILES for (1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)methanethiol is CC(C)N1CC=C(CS)CC1.
What is the InChIKey of (1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)methanethiol?
The InChIKey is ATPRPOLYPPTTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-8(2)10-5-3-9(7-11)4-6-10/h3,8,11H,4-7H2,1-2H3.
What are the key properties of (1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)methanethiol?
(1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)methanethiol has a molecular weight of 171.31 g/mol, XLogP of 1.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-propan-2-yl-3,6-dihydro-2H-pyridin-4-yl)methanethiol is sourced from PubChem (CID 117205536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).