4,4-di(cyclopenta-2,4-dien-1-yl)thiane

C15H18S — CID 139909298

IUPAC4,4-di(cyclopenta-2,4-dien-1-yl)thiane
SMILESC1=CC(C2(C3C=CC=C3)CCSCC2)C=C1
InChIInChI=1S/C15H18S/c1-2-6-13(5-1)15(9-11-16-12-10-15)14-7-3-4-8-14/h1-8,13-14H,9-12H2
InChIKeyPPTJVDNWVVDYTB-UHFFFAOYSA-N
MW230.38 g/mol
LogP3.98
Rot. Bonds2

About 4,4-di(cyclopenta-2,4-dien-1-yl)thiane

4,4-di(cyclopenta-2,4-dien-1-yl)thiane (PubChem CID 139909298) has the molecular formula C15H18S and a molecular weight of 230.38 g/mol. Its IUPAC name is 4,4-di(cyclopenta-2,4-dien-1-yl)thiane.

Molecular Properties

Compound Name4,4-di(cyclopenta-2,4-dien-1-yl)thiane
PubChem CID139909298
Molecular FormulaC15H18S
Molecular Weight230.38 g/mol
Exact Mass230.11
IUPAC Name4,4-di(cyclopenta-2,4-dien-1-yl)thiane
SMILESC1=CC(C2(C3C=CC=C3)CCSCC2)C=C1
InChIInChI=1S/C15H18S/c1-2-6-13(5-1)15(9-11-16-12-10-15)14-7-3-4-8-14/h1-8,13-14H,9-12H2
InChIKeyPPTJVDNWVVDYTB-UHFFFAOYSA-N
XLogP3.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.38
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4,4-di(cyclopenta-2,4-dien-1-yl)thiane?
The IUPAC name of 4,4-di(cyclopenta-2,4-dien-1-yl)thiane (CID 139909298) is 4,4-di(cyclopenta-2,4-dien-1-yl)thiane.
What is the SMILES notation for 4,4-di(cyclopenta-2,4-dien-1-yl)thiane?
The canonical SMILES for 4,4-di(cyclopenta-2,4-dien-1-yl)thiane is C1=CC(C2(C3C=CC=C3)CCSCC2)C=C1.
What is the InChIKey of 4,4-di(cyclopenta-2,4-dien-1-yl)thiane?
The InChIKey is PPTJVDNWVVDYTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18S/c1-2-6-13(5-1)15(9-11-16-12-10-15)14-7-3-4-8-14/h1-8,13-14H,9-12H2.
What are the key properties of 4,4-di(cyclopenta-2,4-dien-1-yl)thiane?
4,4-di(cyclopenta-2,4-dien-1-yl)thiane has a molecular weight of 230.38 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-di(cyclopenta-2,4-dien-1-yl)thiane is sourced from PubChem (CID 139909298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).