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

C9H16S — CID 58293717

IUPAC(5Z)-2,3-dimethyl-3,4,7,8-tetrahydro-2H-thiocine
SMILESCC1C/C=C\CCSC1C
InChIInChI=1S/C9H16S/c1-8-6-4-3-5-7-10-9(8)2/h3-4,8-9H,5-7H2,1-2H3/b4-3-
InChIKeyNQTIDYCRAFHAHE-ARJAWSKDSA-N
MW156.29 g/mol
LogP3.09
Rot. Bonds

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

(5Z)-2,3-dimethyl-3,4,7,8-tetrahydro-2H-thiocine (PubChem CID 58293717) has the molecular formula C9H16S and a molecular weight of 156.29 g/mol. Its IUPAC name is (5Z)-2,3-dimethyl-3,4,7,8-tetrahydro-2H-thiocine.

Molecular Properties

Compound Name(5Z)-2,3-dimethyl-3,4,7,8-tetrahydro-2H-thiocine
PubChem CID58293717
Molecular FormulaC9H16S
Molecular Weight156.29 g/mol
Exact Mass156.10
IUPAC Name(5Z)-2,3-dimethyl-3,4,7,8-tetrahydro-2H-thiocine
SMILESCC1C/C=C\CCSC1C
InChIInChI=1S/C9H16S/c1-8-6-4-3-5-7-10-9(8)2/h3-4,8-9H,5-7H2,1-2H3/b4-3-
InChIKeyNQTIDYCRAFHAHE-ARJAWSKDSA-N
XLogP3.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.29
LogP ≤ 53.09
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)-2,3-dimethyl-3,4,7,8-tetrahydro-2H-thiocine?
The IUPAC name of (5Z)-2,3-dimethyl-3,4,7,8-tetrahydro-2H-thiocine (CID 58293717) is (5Z)-2,3-dimethyl-3,4,7,8-tetrahydro-2H-thiocine.
What is the SMILES notation for (5Z)-2,3-dimethyl-3,4,7,8-tetrahydro-2H-thiocine?
The canonical SMILES for (5Z)-2,3-dimethyl-3,4,7,8-tetrahydro-2H-thiocine is CC1C/C=C\CCSC1C.
What is the InChIKey of (5Z)-2,3-dimethyl-3,4,7,8-tetrahydro-2H-thiocine?
The InChIKey is NQTIDYCRAFHAHE-ARJAWSKDSA-N. The full InChI is InChI=1S/C9H16S/c1-8-6-4-3-5-7-10-9(8)2/h3-4,8-9H,5-7H2,1-2H3/b4-3-.
What are the key properties of (5Z)-2,3-dimethyl-3,4,7,8-tetrahydro-2H-thiocine?
(5Z)-2,3-dimethyl-3,4,7,8-tetrahydro-2H-thiocine has a molecular weight of 156.29 g/mol, XLogP of 3.09, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2,3-dimethyl-3,4,7,8-tetrahydro-2H-thiocine is sourced from PubChem (CID 58293717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).