(E)-benzylidene-[(1S,2R,3S,4R)-3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-methyl-λ4-sulfane

C19H28OS — CID 10852078

IUPAC(E)-benzylidene-[(1S,2R,3S,4R)-3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-methyl-λ4-sulfane
SMILESCO[C@@H]1[C@H](/S(C)=C/c2ccccc2)[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C19H28OS/c1-18(2)15-11-12-19(18,3)17(20-4)16(15)21(5)13-14-9-7-6-8-10-14/h6-10,13,15-17H,11-12H2,1-5H3/t15-,16-,17-,19+,21?/m1/s1
InChIKeyXHCVBBRUKQBOAD-CCBATKRSSA-N
MW304.50 g/mol
LogP4.58
Rot. Bonds3

About (E)-benzylidene-[(1S,2R,3S,4R)-3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-methyl-λ4-sulfane

(E)-benzylidene-[(1S,2R,3S,4R)-3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-methyl-λ4-sulfane (PubChem CID 10852078) has the molecular formula C19H28OS and a molecular weight of 304.50 g/mol. Its IUPAC name is (E)-benzylidene-[(1S,2R,3S,4R)-3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-methyl-λ4-sulfane.

Molecular Properties

Compound Name(E)-benzylidene-[(1S,2R,3S,4R)-3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-methyl-λ4-sulfane
PubChem CID10852078
Molecular FormulaC19H28OS
Molecular Weight304.50 g/mol
Exact Mass304.19
IUPAC Name(E)-benzylidene-[(1S,2R,3S,4R)-3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-methyl-λ4-sulfane
SMILESCO[C@@H]1[C@H](/S(C)=C/c2ccccc2)[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C19H28OS/c1-18(2)15-11-12-19(18,3)17(20-4)16(15)21(5)13-14-9-7-6-8-10-14/h6-10,13,15-17H,11-12H2,1-5H3/t15-,16-,17-,19+,21?/m1/s1
InChIKeyXHCVBBRUKQBOAD-CCBATKRSSA-N
XLogP4.58
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.50
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-benzylidene-[(1S,2R,3S,4R)-3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-methyl-λ4-sulfane?
The IUPAC name of (E)-benzylidene-[(1S,2R,3S,4R)-3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-methyl-λ4-sulfane (CID 10852078) is (E)-benzylidene-[(1S,2R,3S,4R)-3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-methyl-λ4-sulfane.
What is the SMILES notation for (E)-benzylidene-[(1S,2R,3S,4R)-3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-methyl-λ4-sulfane?
The canonical SMILES for (E)-benzylidene-[(1S,2R,3S,4R)-3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-methyl-λ4-sulfane is CO[C@@H]1[C@H](/S(C)=C/c2ccccc2)[C@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of (E)-benzylidene-[(1S,2R,3S,4R)-3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-methyl-λ4-sulfane?
The InChIKey is XHCVBBRUKQBOAD-CCBATKRSSA-N. The full InChI is InChI=1S/C19H28OS/c1-18(2)15-11-12-19(18,3)17(20-4)16(15)21(5)13-14-9-7-6-8-10-14/h6-10,13,15-17H,11-12H2,1-5H3/t15-,16-,17-,19+,21?/m1/s1.
What are the key properties of (E)-benzylidene-[(1S,2R,3S,4R)-3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-methyl-λ4-sulfane?
(E)-benzylidene-[(1S,2R,3S,4R)-3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-methyl-λ4-sulfane has a molecular weight of 304.50 g/mol, XLogP of 4.58, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-benzylidene-[(1S,2R,3S,4R)-3-methoxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-methyl-λ4-sulfane is sourced from PubChem (CID 10852078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).