sulfur dioxide;(4R,5R)-1,4,5-trimethyl-3-phenylcycloheptene

C16H22O2S — CID 159535155

IUPACsulfur dioxide;(4R,5R)-1,4,5-trimethyl-3-phenylcycloheptene
SMILESCC1=CC(c2ccccc2)[C@H](C)[C@H](C)CC1.O=S=O
InChIInChI=1S/C16H22.O2S/c1-12-9-10-13(2)14(3)16(11-12)15-7-5-4-6-8-15;1-3-2/h4-8,11,13-14,16H,9-10H2,1-3H3;/t13-,14-,16?;/m1./s1
InChIKeyMDMMOKFJCYTSEK-AYLYHVLCSA-N
MW278.42 g/mol
LogP4.11
Rot. Bonds1

About sulfur dioxide;(4R,5R)-1,4,5-trimethyl-3-phenylcycloheptene

sulfur dioxide;(4R,5R)-1,4,5-trimethyl-3-phenylcycloheptene (PubChem CID 159535155) has the molecular formula C16H22O2S and a molecular weight of 278.42 g/mol. Its IUPAC name is sulfur dioxide;(4R,5R)-1,4,5-trimethyl-3-phenylcycloheptene.

Molecular Properties

Compound Namesulfur dioxide;(4R,5R)-1,4,5-trimethyl-3-phenylcycloheptene
PubChem CID159535155
Molecular FormulaC16H22O2S
Molecular Weight278.42 g/mol
Exact Mass278.13
IUPAC Namesulfur dioxide;(4R,5R)-1,4,5-trimethyl-3-phenylcycloheptene
SMILESCC1=CC(c2ccccc2)[C@H](C)[C@H](C)CC1.O=S=O
InChIInChI=1S/C16H22.O2S/c1-12-9-10-13(2)14(3)16(11-12)15-7-5-4-6-8-15;1-3-2/h4-8,11,13-14,16H,9-10H2,1-3H3;/t13-,14-,16?;/m1./s1
InChIKeyMDMMOKFJCYTSEK-AYLYHVLCSA-N
XLogP4.11
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sulfur dioxide;(4R,5R)-1,4,5-trimethyl-3-phenylcycloheptene?
The IUPAC name of sulfur dioxide;(4R,5R)-1,4,5-trimethyl-3-phenylcycloheptene (CID 159535155) is sulfur dioxide;(4R,5R)-1,4,5-trimethyl-3-phenylcycloheptene.
What is the SMILES notation for sulfur dioxide;(4R,5R)-1,4,5-trimethyl-3-phenylcycloheptene?
The canonical SMILES for sulfur dioxide;(4R,5R)-1,4,5-trimethyl-3-phenylcycloheptene is CC1=CC(c2ccccc2)[C@H](C)[C@H](C)CC1.O=S=O.
What is the InChIKey of sulfur dioxide;(4R,5R)-1,4,5-trimethyl-3-phenylcycloheptene?
The InChIKey is MDMMOKFJCYTSEK-AYLYHVLCSA-N. The full InChI is InChI=1S/C16H22.O2S/c1-12-9-10-13(2)14(3)16(11-12)15-7-5-4-6-8-15;1-3-2/h4-8,11,13-14,16H,9-10H2,1-3H3;/t13-,14-,16?;/m1./s1.
What are the key properties of sulfur dioxide;(4R,5R)-1,4,5-trimethyl-3-phenylcycloheptene?
sulfur dioxide;(4R,5R)-1,4,5-trimethyl-3-phenylcycloheptene has a molecular weight of 278.42 g/mol, XLogP of 4.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sulfur dioxide;(4R,5R)-1,4,5-trimethyl-3-phenylcycloheptene is sourced from PubChem (CID 159535155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).