(Z,1R)-2-(2-methoxynaphthalen-1-yl)sulfinyl-1-phenylhept-2-en-1-ol

C24H26O3S — CID 102246508

IUPAC(Z,1R)-2-(2-methoxynaphthalen-1-yl)sulfinyl-1-phenylhept-2-en-1-ol
SMILESCCCC/C=C(/[C@H](O)c1ccccc1)S(=O)c1c(OC)ccc2ccccc12
InChIInChI=1S/C24H26O3S/c1-3-4-6-15-22(23(25)19-12-7-5-8-13-19)28(26)24-20-14-10-9-11-18(20)16-17-21(24)27-2/h5,7-17,23,25H,3-4,6H2,1-2H3/b22-15-/t23-,28?/m1/s1
InChIKeyXJRDQTCHZPLQJH-TWYYQNCSSA-N
MW394.54 g/mol
LogP5.76
Rot. Bonds8

About (Z,1R)-2-(2-methoxynaphthalen-1-yl)sulfinyl-1-phenylhept-2-en-1-ol

(Z,1R)-2-(2-methoxynaphthalen-1-yl)sulfinyl-1-phenylhept-2-en-1-ol (PubChem CID 102246508) has the molecular formula C24H26O3S and a molecular weight of 394.54 g/mol. Its IUPAC name is (Z,1R)-2-(2-methoxynaphthalen-1-yl)sulfinyl-1-phenylhept-2-en-1-ol.

Molecular Properties

Compound Name(Z,1R)-2-(2-methoxynaphthalen-1-yl)sulfinyl-1-phenylhept-2-en-1-ol
PubChem CID102246508
Molecular FormulaC24H26O3S
Molecular Weight394.54 g/mol
Exact Mass394.16
IUPAC Name(Z,1R)-2-(2-methoxynaphthalen-1-yl)sulfinyl-1-phenylhept-2-en-1-ol
SMILESCCCC/C=C(/[C@H](O)c1ccccc1)S(=O)c1c(OC)ccc2ccccc12
InChIInChI=1S/C24H26O3S/c1-3-4-6-15-22(23(25)19-12-7-5-8-13-19)28(26)24-20-14-10-9-11-18(20)16-17-21(24)27-2/h5,7-17,23,25H,3-4,6H2,1-2H3/b22-15-/t23-,28?/m1/s1
InChIKeyXJRDQTCHZPLQJH-TWYYQNCSSA-N
XLogP5.76
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.54
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z,1R)-2-(2-methoxynaphthalen-1-yl)sulfinyl-1-phenylhept-2-en-1-ol?
The IUPAC name of (Z,1R)-2-(2-methoxynaphthalen-1-yl)sulfinyl-1-phenylhept-2-en-1-ol (CID 102246508) is (Z,1R)-2-(2-methoxynaphthalen-1-yl)sulfinyl-1-phenylhept-2-en-1-ol.
What is the SMILES notation for (Z,1R)-2-(2-methoxynaphthalen-1-yl)sulfinyl-1-phenylhept-2-en-1-ol?
The canonical SMILES for (Z,1R)-2-(2-methoxynaphthalen-1-yl)sulfinyl-1-phenylhept-2-en-1-ol is CCCC/C=C(/[C@H](O)c1ccccc1)S(=O)c1c(OC)ccc2ccccc12.
What is the InChIKey of (Z,1R)-2-(2-methoxynaphthalen-1-yl)sulfinyl-1-phenylhept-2-en-1-ol?
The InChIKey is XJRDQTCHZPLQJH-TWYYQNCSSA-N. The full InChI is InChI=1S/C24H26O3S/c1-3-4-6-15-22(23(25)19-12-7-5-8-13-19)28(26)24-20-14-10-9-11-18(20)16-17-21(24)27-2/h5,7-17,23,25H,3-4,6H2,1-2H3/b22-15-/t23-,28?/m1/s1.
What are the key properties of (Z,1R)-2-(2-methoxynaphthalen-1-yl)sulfinyl-1-phenylhept-2-en-1-ol?
(Z,1R)-2-(2-methoxynaphthalen-1-yl)sulfinyl-1-phenylhept-2-en-1-ol has a molecular weight of 394.54 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,1R)-2-(2-methoxynaphthalen-1-yl)sulfinyl-1-phenylhept-2-en-1-ol is sourced from PubChem (CID 102246508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).