6-cyclopenta-1,4-dien-1-ylsulfanyl-1-methyl-6-propoxycyclohexa-1,3-diene

C15H20OS — CID 87976416

IUPAC6-cyclopenta-1,4-dien-1-ylsulfanyl-1-methyl-6-propoxycyclohexa-1,3-diene
SMILESCCCOC1(SC2=CCC=C2)CC=CC=C1C
InChIInChI=1S/C15H20OS/c1-3-12-16-15(11-7-6-8-13(15)2)17-14-9-4-5-10-14/h4,6-10H,3,5,11-12H2,1-2H3
InChIKeyHEVLKIRRKFTHJX-UHFFFAOYSA-N
MW248.39 g/mol
LogP4.59
Rot. Bonds5

About 6-cyclopenta-1,4-dien-1-ylsulfanyl-1-methyl-6-propoxycyclohexa-1,3-diene

6-cyclopenta-1,4-dien-1-ylsulfanyl-1-methyl-6-propoxycyclohexa-1,3-diene (PubChem CID 87976416) has the molecular formula C15H20OS and a molecular weight of 248.39 g/mol. Its IUPAC name is 6-cyclopenta-1,4-dien-1-ylsulfanyl-1-methyl-6-propoxycyclohexa-1,3-diene.

Molecular Properties

Compound Name6-cyclopenta-1,4-dien-1-ylsulfanyl-1-methyl-6-propoxycyclohexa-1,3-diene
PubChem CID87976416
Molecular FormulaC15H20OS
Molecular Weight248.39 g/mol
Exact Mass248.12
IUPAC Name6-cyclopenta-1,4-dien-1-ylsulfanyl-1-methyl-6-propoxycyclohexa-1,3-diene
SMILESCCCOC1(SC2=CCC=C2)CC=CC=C1C
InChIInChI=1S/C15H20OS/c1-3-12-16-15(11-7-6-8-13(15)2)17-14-9-4-5-10-14/h4,6-10H,3,5,11-12H2,1-2H3
InChIKeyHEVLKIRRKFTHJX-UHFFFAOYSA-N
XLogP4.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.39
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopenta-1,4-dien-1-ylsulfanyl-1-methyl-6-propoxycyclohexa-1,3-diene?
The IUPAC name of 6-cyclopenta-1,4-dien-1-ylsulfanyl-1-methyl-6-propoxycyclohexa-1,3-diene (CID 87976416) is 6-cyclopenta-1,4-dien-1-ylsulfanyl-1-methyl-6-propoxycyclohexa-1,3-diene.
What is the SMILES notation for 6-cyclopenta-1,4-dien-1-ylsulfanyl-1-methyl-6-propoxycyclohexa-1,3-diene?
The canonical SMILES for 6-cyclopenta-1,4-dien-1-ylsulfanyl-1-methyl-6-propoxycyclohexa-1,3-diene is CCCOC1(SC2=CCC=C2)CC=CC=C1C.
What is the InChIKey of 6-cyclopenta-1,4-dien-1-ylsulfanyl-1-methyl-6-propoxycyclohexa-1,3-diene?
The InChIKey is HEVLKIRRKFTHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20OS/c1-3-12-16-15(11-7-6-8-13(15)2)17-14-9-4-5-10-14/h4,6-10H,3,5,11-12H2,1-2H3.
What are the key properties of 6-cyclopenta-1,4-dien-1-ylsulfanyl-1-methyl-6-propoxycyclohexa-1,3-diene?
6-cyclopenta-1,4-dien-1-ylsulfanyl-1-methyl-6-propoxycyclohexa-1,3-diene has a molecular weight of 248.39 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopenta-1,4-dien-1-ylsulfanyl-1-methyl-6-propoxycyclohexa-1,3-diene is sourced from PubChem (CID 87976416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).