9-thiapentacyclo[9.2.2.24,7.02,10.03,8]heptadeca-2(10),3(8)-diene

C16H20S — CID 11470598

IUPAC9-thiapentacyclo[9.2.2.24,7.02,10.03,8]heptadeca-2(10),3(8)-diene
SMILESC1CC2CCC1c1sc3c(c12)C1CCC3CC1
InChIInChI=1S/C16H20S/c1-5-11-6-2-9(1)13-14-10-3-7-12(8-4-10)16(14)17-15(11)13/h9-12H,1-8H2
InChIKeyKEKAXBWCKNEXPK-UHFFFAOYSA-N
MW244.40 g/mol
LogP5.26
Rot. Bonds

About 9-thiapentacyclo[9.2.2.24,7.02,10.03,8]heptadeca-2(10),3(8)-diene

9-thiapentacyclo[9.2.2.24,7.02,10.03,8]heptadeca-2(10),3(8)-diene (PubChem CID 11470598) has the molecular formula C16H20S and a molecular weight of 244.40 g/mol. Its IUPAC name is 9-thiapentacyclo[9.2.2.24,7.02,10.03,8]heptadeca-2(10),3(8)-diene.

Molecular Properties

Compound Name9-thiapentacyclo[9.2.2.24,7.02,10.03,8]heptadeca-2(10),3(8)-diene
PubChem CID11470598
Molecular FormulaC16H20S
Molecular Weight244.40 g/mol
Exact Mass244.13
IUPAC Name9-thiapentacyclo[9.2.2.24,7.02,10.03,8]heptadeca-2(10),3(8)-diene
SMILESC1CC2CCC1c1sc3c(c12)C1CCC3CC1
InChIInChI=1S/C16H20S/c1-5-11-6-2-9(1)13-14-10-3-7-12(8-4-10)16(14)17-15(11)13/h9-12H,1-8H2
InChIKeyKEKAXBWCKNEXPK-UHFFFAOYSA-N
XLogP5.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500244.40
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[3,4,5-tri(piperidin-4-yl)thiophen-2-yl]-1,2-dihydropyridine
CID 5247925
2-cyclopropyl-3,5-dimethylthiophene
CID 155737621
3,4,5,6-tetramethyltricyclo[6.2.2.02,7]dodeca-2,4,6-triene
CID 86201623
4-bromo-3-thia-5-azatricyclo[5.2.1.02,6]deca-2(6),4-diene
CID 112623615
4-methyl-3-thia-5-azatricyclo[5.2.2.02,6]undeca-2(6),4-diene
CID 58266970
(1S,3R,6S,8R)-tetracyclo[6.2.1.13,6.02,7]dodec-2(7)-ene
CID 12649555
4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene
CID 58266991
2-cyclopropyl-3-iodo-1-benzothiophene
CID 151628210
tetracyclo[6.2.2.23,6.02,7]tetradec-2(7)-ene
CID 15863501
2,3-di(propan-2-ylidene)bicyclo[2.2.1]heptane
CID 57216990
4-(2-methyl-1-benzothiophen-3-yl)cyclohexan-1-amine
CID 116987473
methane;(1S,7R)-4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene;(1R,7S)-4-methyl-3-thiatricyclo[5.2.1.02,6]deca-2(6),4-diene;4-methyl-3-thiatricyclo[5.2.2.02,6]undeca-2(6),4-diene
CID 161179582

Frequently Asked Questions

What is the IUPAC name of 9-thiapentacyclo[9.2.2.24,7.02,10.03,8]heptadeca-2(10),3(8)-diene?
The IUPAC name of 9-thiapentacyclo[9.2.2.24,7.02,10.03,8]heptadeca-2(10),3(8)-diene (CID 11470598) is 9-thiapentacyclo[9.2.2.24,7.02,10.03,8]heptadeca-2(10),3(8)-diene.
What is the SMILES notation for 9-thiapentacyclo[9.2.2.24,7.02,10.03,8]heptadeca-2(10),3(8)-diene?
The canonical SMILES for 9-thiapentacyclo[9.2.2.24,7.02,10.03,8]heptadeca-2(10),3(8)-diene is C1CC2CCC1c1sc3c(c12)C1CCC3CC1.
What is the InChIKey of 9-thiapentacyclo[9.2.2.24,7.02,10.03,8]heptadeca-2(10),3(8)-diene?
The InChIKey is KEKAXBWCKNEXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20S/c1-5-11-6-2-9(1)13-14-10-3-7-12(8-4-10)16(14)17-15(11)13/h9-12H,1-8H2.
What are the key properties of 9-thiapentacyclo[9.2.2.24,7.02,10.03,8]heptadeca-2(10),3(8)-diene?
9-thiapentacyclo[9.2.2.24,7.02,10.03,8]heptadeca-2(10),3(8)-diene has a molecular weight of 244.40 g/mol, XLogP of 5.26, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-thiapentacyclo[9.2.2.24,7.02,10.03,8]heptadeca-2(10),3(8)-diene is sourced from PubChem (CID 11470598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).