(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-methyl-[(E)-3-phenylprop-2-enyl]sulfanium

C20H29OS+ — CID 134847030

IUPAC(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-methyl-[(E)-3-phenylprop-2-enyl]sulfanium
SMILESC[S+](C/C=C/c1ccccc1)C1C2CCC(C)(C1O)C2(C)C
InChIInChI=1S/C20H29OS/c1-19(2)16-12-13-20(19,3)18(21)17(16)22(4)14-8-11-15-9-6-5-7-10-15/h5-11,16-18,21H,12-14H2,1-4H3/q+1/b11-8+
InChIKeyUEKVLZOIVDYPLF-DHZHZOJOSA-N
MW317.52 g/mol
LogP4.13
Rot. Bonds4

About (3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-methyl-[(E)-3-phenylprop-2-enyl]sulfanium

(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-methyl-[(E)-3-phenylprop-2-enyl]sulfanium (PubChem CID 134847030) has the molecular formula C20H29OS+ and a molecular weight of 317.52 g/mol. Its IUPAC name is (3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-methyl-[(E)-3-phenylprop-2-enyl]sulfanium.

Molecular Properties

Compound Name(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-methyl-[(E)-3-phenylprop-2-enyl]sulfanium
PubChem CID134847030
Molecular FormulaC20H29OS+
Molecular Weight317.52 g/mol
Exact Mass317.19
IUPAC Name(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-methyl-[(E)-3-phenylprop-2-enyl]sulfanium
SMILESC[S+](C/C=C/c1ccccc1)C1C2CCC(C)(C1O)C2(C)C
InChIInChI=1S/C20H29OS/c1-19(2)16-12-13-20(19,3)18(21)17(16)22(4)14-8-11-15-9-6-5-7-10-15/h5-11,16-18,21H,12-14H2,1-4H3/q+1/b11-8+
InChIKeyUEKVLZOIVDYPLF-DHZHZOJOSA-N
XLogP4.13
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.52
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-methyl-[(E)-3-phenylprop-2-enyl]sulfanium?
The IUPAC name of (3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-methyl-[(E)-3-phenylprop-2-enyl]sulfanium (CID 134847030) is (3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-methyl-[(E)-3-phenylprop-2-enyl]sulfanium.
What is the SMILES notation for (3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-methyl-[(E)-3-phenylprop-2-enyl]sulfanium?
The canonical SMILES for (3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-methyl-[(E)-3-phenylprop-2-enyl]sulfanium is C[S+](C/C=C/c1ccccc1)C1C2CCC(C)(C1O)C2(C)C.
What is the InChIKey of (3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-methyl-[(E)-3-phenylprop-2-enyl]sulfanium?
The InChIKey is UEKVLZOIVDYPLF-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H29OS/c1-19(2)16-12-13-20(19,3)18(21)17(16)22(4)14-8-11-15-9-6-5-7-10-15/h5-11,16-18,21H,12-14H2,1-4H3/q+1/b11-8+.
What are the key properties of (3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-methyl-[(E)-3-phenylprop-2-enyl]sulfanium?
(3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-methyl-[(E)-3-phenylprop-2-enyl]sulfanium has a molecular weight of 317.52 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)-methyl-[(E)-3-phenylprop-2-enyl]sulfanium is sourced from PubChem (CID 134847030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).