2,5-dimethyl-3-[(E)-prop-1-enyl]sulfanylcyclohexa-1,3-diene

C11H16S — CID 89017726

IUPAC2,5-dimethyl-3-[(E)-prop-1-enyl]sulfanylcyclohexa-1,3-diene
SMILESC/C=C/SC1=CC(C)CC=C1C
InChIInChI=1S/C11H16S/c1-4-7-12-11-8-9(2)5-6-10(11)3/h4,6-9H,5H2,1-3H3/b7-4+
InChIKeyAVJIWYHAVQHRJC-QPJJXVBHSA-N
MW180.32 g/mol
LogP4.12
Rot. Bonds2

About 2,5-dimethyl-3-[(E)-prop-1-enyl]sulfanylcyclohexa-1,3-diene

2,5-dimethyl-3-[(E)-prop-1-enyl]sulfanylcyclohexa-1,3-diene (PubChem CID 89017726) has the molecular formula C11H16S and a molecular weight of 180.32 g/mol. Its IUPAC name is 2,5-dimethyl-3-[(E)-prop-1-enyl]sulfanylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2,5-dimethyl-3-[(E)-prop-1-enyl]sulfanylcyclohexa-1,3-diene
PubChem CID89017726
Molecular FormulaC11H16S
Molecular Weight180.32 g/mol
Exact Mass180.10
IUPAC Name2,5-dimethyl-3-[(E)-prop-1-enyl]sulfanylcyclohexa-1,3-diene
SMILESC/C=C/SC1=CC(C)CC=C1C
InChIInChI=1S/C11H16S/c1-4-7-12-11-8-9(2)5-6-10(11)3/h4,6-9H,5H2,1-3H3/b7-4+
InChIKeyAVJIWYHAVQHRJC-QPJJXVBHSA-N
XLogP4.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.32
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-3-[(E)-prop-1-enyl]sulfanylcyclohexa-1,3-diene?
The IUPAC name of 2,5-dimethyl-3-[(E)-prop-1-enyl]sulfanylcyclohexa-1,3-diene (CID 89017726) is 2,5-dimethyl-3-[(E)-prop-1-enyl]sulfanylcyclohexa-1,3-diene.
What is the SMILES notation for 2,5-dimethyl-3-[(E)-prop-1-enyl]sulfanylcyclohexa-1,3-diene?
The canonical SMILES for 2,5-dimethyl-3-[(E)-prop-1-enyl]sulfanylcyclohexa-1,3-diene is C/C=C/SC1=CC(C)CC=C1C.
What is the InChIKey of 2,5-dimethyl-3-[(E)-prop-1-enyl]sulfanylcyclohexa-1,3-diene?
The InChIKey is AVJIWYHAVQHRJC-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H16S/c1-4-7-12-11-8-9(2)5-6-10(11)3/h4,6-9H,5H2,1-3H3/b7-4+.
What are the key properties of 2,5-dimethyl-3-[(E)-prop-1-enyl]sulfanylcyclohexa-1,3-diene?
2,5-dimethyl-3-[(E)-prop-1-enyl]sulfanylcyclohexa-1,3-diene has a molecular weight of 180.32 g/mol, XLogP of 4.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3-[(E)-prop-1-enyl]sulfanylcyclohexa-1,3-diene is sourced from PubChem (CID 89017726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).