4-propan-2-ylidene-2,3,4a,8a-tetrahydrothiochromene

C12H16S — CID 58770055

IUPAC4-propan-2-ylidene-2,3,4a,8a-tetrahydrothiochromene
SMILESCC(C)=C1CCSC2C=CC=CC12
InChIInChI=1S/C12H16S/c1-9(2)10-7-8-13-12-6-4-3-5-11(10)12/h3-6,11-12H,7-8H2,1-2H3
InChIKeyAOXGVZRQVINICE-UHFFFAOYSA-N
MW192.33 g/mol
LogP3.57
Rot. Bonds

About 4-propan-2-ylidene-2,3,4a,8a-tetrahydrothiochromene

4-propan-2-ylidene-2,3,4a,8a-tetrahydrothiochromene (PubChem CID 58770055) has the molecular formula C12H16S and a molecular weight of 192.33 g/mol. Its IUPAC name is 4-propan-2-ylidene-2,3,4a,8a-tetrahydrothiochromene.

Molecular Properties

Compound Name4-propan-2-ylidene-2,3,4a,8a-tetrahydrothiochromene
PubChem CID58770055
Molecular FormulaC12H16S
Molecular Weight192.33 g/mol
Exact Mass192.10
IUPAC Name4-propan-2-ylidene-2,3,4a,8a-tetrahydrothiochromene
SMILESCC(C)=C1CCSC2C=CC=CC12
InChIInChI=1S/C12H16S/c1-9(2)10-7-8-13-12-6-4-3-5-11(10)12/h3-6,11-12H,7-8H2,1-2H3
InChIKeyAOXGVZRQVINICE-UHFFFAOYSA-N
XLogP3.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.33
LogP ≤ 53.57
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 4-propan-2-ylidene-2,3,4a,8a-tetrahydrothiochromene?
The IUPAC name of 4-propan-2-ylidene-2,3,4a,8a-tetrahydrothiochromene (CID 58770055) is 4-propan-2-ylidene-2,3,4a,8a-tetrahydrothiochromene.
What is the SMILES notation for 4-propan-2-ylidene-2,3,4a,8a-tetrahydrothiochromene?
The canonical SMILES for 4-propan-2-ylidene-2,3,4a,8a-tetrahydrothiochromene is CC(C)=C1CCSC2C=CC=CC12.
What is the InChIKey of 4-propan-2-ylidene-2,3,4a,8a-tetrahydrothiochromene?
The InChIKey is AOXGVZRQVINICE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16S/c1-9(2)10-7-8-13-12-6-4-3-5-11(10)12/h3-6,11-12H,7-8H2,1-2H3.
What are the key properties of 4-propan-2-ylidene-2,3,4a,8a-tetrahydrothiochromene?
4-propan-2-ylidene-2,3,4a,8a-tetrahydrothiochromene has a molecular weight of 192.33 g/mol, XLogP of 3.57, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-ylidene-2,3,4a,8a-tetrahydrothiochromene is sourced from PubChem (CID 58770055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).