1,2,3,4,6a,7,7a,8,10,10a,11,11a-dodecahydrophenanthro[2,3-c]thiophene

C16H22S — CID 22034815

IUPAC1,2,3,4,6a,7,7a,8,10,10a,11,11a-dodecahydrophenanthro[2,3-c]thiophene
SMILESC1=CC2CC3CSCC3CC2C2=C1CCCC2
InChIInChI=1S/C16H22S/c1-2-4-15-11(3-1)5-6-12-7-13-9-17-10-14(13)8-16(12)15/h5-6,12-14,16H,1-4,7-10H2
InChIKeyQFICFFWIKHGEME-UHFFFAOYSA-N
MW246.42 g/mol
LogP4.43
Rot. Bonds

About 1,2,3,4,6a,7,7a,8,10,10a,11,11a-dodecahydrophenanthro[2,3-c]thiophene

1,2,3,4,6a,7,7a,8,10,10a,11,11a-dodecahydrophenanthro[2,3-c]thiophene (PubChem CID 22034815) has the molecular formula C16H22S and a molecular weight of 246.42 g/mol. Its IUPAC name is 1,2,3,4,6a,7,7a,8,10,10a,11,11a-dodecahydrophenanthro[2,3-c]thiophene.

Molecular Properties

Compound Name1,2,3,4,6a,7,7a,8,10,10a,11,11a-dodecahydrophenanthro[2,3-c]thiophene
PubChem CID22034815
Molecular FormulaC16H22S
Molecular Weight246.42 g/mol
Exact Mass246.14
IUPAC Name1,2,3,4,6a,7,7a,8,10,10a,11,11a-dodecahydrophenanthro[2,3-c]thiophene
SMILESC1=CC2CC3CSCC3CC2C2=C1CCCC2
InChIInChI=1S/C16H22S/c1-2-4-15-11(3-1)5-6-12-7-13-9-17-10-14(13)8-16(12)15/h5-6,12-14,16H,1-4,7-10H2
InChIKeyQFICFFWIKHGEME-UHFFFAOYSA-N
XLogP4.43
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1,2,3,4,6a,7,7a,8,10,10a,11,11a-dodecahydrophenanthro[2,3-c]thiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6a,7,7a,8,10,10a,11,11a-dodecahydrophenanthro[2,3-c]thiophene?
The IUPAC name of 1,2,3,4,6a,7,7a,8,10,10a,11,11a-dodecahydrophenanthro[2,3-c]thiophene (CID 22034815) is 1,2,3,4,6a,7,7a,8,10,10a,11,11a-dodecahydrophenanthro[2,3-c]thiophene.
What is the SMILES notation for 1,2,3,4,6a,7,7a,8,10,10a,11,11a-dodecahydrophenanthro[2,3-c]thiophene?
The canonical SMILES for 1,2,3,4,6a,7,7a,8,10,10a,11,11a-dodecahydrophenanthro[2,3-c]thiophene is C1=CC2CC3CSCC3CC2C2=C1CCCC2.
What is the InChIKey of 1,2,3,4,6a,7,7a,8,10,10a,11,11a-dodecahydrophenanthro[2,3-c]thiophene?
The InChIKey is QFICFFWIKHGEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22S/c1-2-4-15-11(3-1)5-6-12-7-13-9-17-10-14(13)8-16(12)15/h5-6,12-14,16H,1-4,7-10H2.
What are the key properties of 1,2,3,4,6a,7,7a,8,10,10a,11,11a-dodecahydrophenanthro[2,3-c]thiophene?
1,2,3,4,6a,7,7a,8,10,10a,11,11a-dodecahydrophenanthro[2,3-c]thiophene has a molecular weight of 246.42 g/mol, XLogP of 4.43, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,6a,7,7a,8,10,10a,11,11a-dodecahydrophenanthro[2,3-c]thiophene is sourced from PubChem (CID 22034815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).