(5Z)-3,4,7,8-tetrahydro-2H-thiocine

C7H12S — CID 11126281

IUPAC(5Z)-3,4,7,8-tetrahydro-2H-thiocine
SMILESC1=C\CCSCCC/1
InChIInChI=1S/C7H12S/c1-2-4-6-8-7-5-3-1/h1-2H,3-7H2/b2-1-
InChIKeyOQIKWIYGPAKNOZ-UPHRSURJSA-N
MW128.24 g/mol
LogP2.46
Rot. Bonds

About (5Z)-3,4,7,8-tetrahydro-2H-thiocine

(5Z)-3,4,7,8-tetrahydro-2H-thiocine (PubChem CID 11126281) has the molecular formula C7H12S and a molecular weight of 128.24 g/mol. Its IUPAC name is (5Z)-3,4,7,8-tetrahydro-2H-thiocine.

Molecular Properties

Compound Name(5Z)-3,4,7,8-tetrahydro-2H-thiocine
PubChem CID11126281
Molecular FormulaC7H12S
Molecular Weight128.24 g/mol
Exact Mass128.07
IUPAC Name(5Z)-3,4,7,8-tetrahydro-2H-thiocine
SMILESC1=C\CCSCCC/1
InChIInChI=1S/C7H12S/c1-2-4-6-8-7-5-3-1/h1-2H,3-7H2/b2-1-
InChIKeyOQIKWIYGPAKNOZ-UPHRSURJSA-N
XLogP2.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.24
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3,4,7,8-tetrahydro-2H-thiocine?
The IUPAC name of (5Z)-3,4,7,8-tetrahydro-2H-thiocine (CID 11126281) is (5Z)-3,4,7,8-tetrahydro-2H-thiocine.
What is the SMILES notation for (5Z)-3,4,7,8-tetrahydro-2H-thiocine?
The canonical SMILES for (5Z)-3,4,7,8-tetrahydro-2H-thiocine is C1=C\CCSCCC/1.
What is the InChIKey of (5Z)-3,4,7,8-tetrahydro-2H-thiocine?
The InChIKey is OQIKWIYGPAKNOZ-UPHRSURJSA-N. The full InChI is InChI=1S/C7H12S/c1-2-4-6-8-7-5-3-1/h1-2H,3-7H2/b2-1-.
What are the key properties of (5Z)-3,4,7,8-tetrahydro-2H-thiocine?
(5Z)-3,4,7,8-tetrahydro-2H-thiocine has a molecular weight of 128.24 g/mol, XLogP of 2.46, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3,4,7,8-tetrahydro-2H-thiocine is sourced from PubChem (CID 11126281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).