6-pentyl-3,1-benzoxazine-2-thione

C13H15NOS — CID 87785143

IUPAC6-pentyl-3,1-benzoxazine-2-thione
SMILESCCCCCc1ccc2nc(=S)occ2c1
InChIInChI=1S/C13H15NOS/c1-2-3-4-5-10-6-7-12-11(8-10)9-15-13(16)14-12/h6-9H,2-5H2,1H3
InChIKeyTVDPGYWJWCRCPR-UHFFFAOYSA-N
MW233.34 g/mol
LogP4.29
Rot. Bonds4

About 6-pentyl-3,1-benzoxazine-2-thione

6-pentyl-3,1-benzoxazine-2-thione (PubChem CID 87785143) has the molecular formula C13H15NOS and a molecular weight of 233.34 g/mol. Its IUPAC name is 6-pentyl-3,1-benzoxazine-2-thione.

Molecular Properties

Compound Name6-pentyl-3,1-benzoxazine-2-thione
PubChem CID87785143
Molecular FormulaC13H15NOS
Molecular Weight233.34 g/mol
Exact Mass233.09
IUPAC Name6-pentyl-3,1-benzoxazine-2-thione
SMILESCCCCCc1ccc2nc(=S)occ2c1
InChIInChI=1S/C13H15NOS/c1-2-3-4-5-10-6-7-12-11(8-10)9-15-13(16)14-12/h6-9H,2-5H2,1H3
InChIKeyTVDPGYWJWCRCPR-UHFFFAOYSA-N
XLogP4.29
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.34
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-pentyl-3,1-benzoxazine-2-thione?
The IUPAC name of 6-pentyl-3,1-benzoxazine-2-thione (CID 87785143) is 6-pentyl-3,1-benzoxazine-2-thione.
What is the SMILES notation for 6-pentyl-3,1-benzoxazine-2-thione?
The canonical SMILES for 6-pentyl-3,1-benzoxazine-2-thione is CCCCCc1ccc2nc(=S)occ2c1.
What is the InChIKey of 6-pentyl-3,1-benzoxazine-2-thione?
The InChIKey is TVDPGYWJWCRCPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NOS/c1-2-3-4-5-10-6-7-12-11(8-10)9-15-13(16)14-12/h6-9H,2-5H2,1H3.
What are the key properties of 6-pentyl-3,1-benzoxazine-2-thione?
6-pentyl-3,1-benzoxazine-2-thione has a molecular weight of 233.34 g/mol, XLogP of 4.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pentyl-3,1-benzoxazine-2-thione is sourced from PubChem (CID 87785143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).