2-pentyl-3,4-dihydrothiazine

C9H17NS — CID 68942936

IUPAC2-pentyl-3,4-dihydrothiazine
SMILESCCCCCN1CCC=CS1
InChIInChI=1S/C9H17NS/c1-2-3-4-7-10-8-5-6-9-11-10/h6,9H,2-5,7-8H2,1H3
InChIKeyOHYKLMRIWGGWCW-UHFFFAOYSA-N
MW171.31 g/mol
LogP3.04
Rot. Bonds4

About 2-pentyl-3,4-dihydrothiazine

2-pentyl-3,4-dihydrothiazine (PubChem CID 68942936) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is 2-pentyl-3,4-dihydrothiazine.

Molecular Properties

Compound Name2-pentyl-3,4-dihydrothiazine
PubChem CID68942936
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name2-pentyl-3,4-dihydrothiazine
SMILESCCCCCN1CCC=CS1
InChIInChI=1S/C9H17NS/c1-2-3-4-7-10-8-5-6-9-11-10/h6,9H,2-5,7-8H2,1H3
InChIKeyOHYKLMRIWGGWCW-UHFFFAOYSA-N
XLogP3.04
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-pentyl-3,4-dihydrothiazine?
The IUPAC name of 2-pentyl-3,4-dihydrothiazine (CID 68942936) is 2-pentyl-3,4-dihydrothiazine.
What is the SMILES notation for 2-pentyl-3,4-dihydrothiazine?
The canonical SMILES for 2-pentyl-3,4-dihydrothiazine is CCCCCN1CCC=CS1.
What is the InChIKey of 2-pentyl-3,4-dihydrothiazine?
The InChIKey is OHYKLMRIWGGWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NS/c1-2-3-4-7-10-8-5-6-9-11-10/h6,9H,2-5,7-8H2,1H3.
What are the key properties of 2-pentyl-3,4-dihydrothiazine?
2-pentyl-3,4-dihydrothiazine has a molecular weight of 171.31 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentyl-3,4-dihydrothiazine is sourced from PubChem (CID 68942936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).