3,7-dimethyl-6-phenylsulfanylocta-1,7-dien-3-ol

C16H22OS — CID 11821428

IUPAC3,7-dimethyl-6-phenylsulfanylocta-1,7-dien-3-ol
SMILESC=CC(C)(O)CCC(Sc1ccccc1)C(=C)C
InChIInChI=1S/C16H22OS/c1-5-16(4,17)12-11-15(13(2)3)18-14-9-7-6-8-10-14/h5-10,15,17H,1-2,11-12H2,3-4H3
InChIKeySFVQTGYPDCPPQX-UHFFFAOYSA-N
MW262.42 g/mol
LogP4.44
Rot. Bonds7

About 3,7-dimethyl-6-phenylsulfanylocta-1,7-dien-3-ol

3,7-dimethyl-6-phenylsulfanylocta-1,7-dien-3-ol (PubChem CID 11821428) has the molecular formula C16H22OS and a molecular weight of 262.42 g/mol. Its IUPAC name is 3,7-dimethyl-6-phenylsulfanylocta-1,7-dien-3-ol.

Molecular Properties

Compound Name3,7-dimethyl-6-phenylsulfanylocta-1,7-dien-3-ol
PubChem CID11821428
Molecular FormulaC16H22OS
Molecular Weight262.42 g/mol
Exact Mass262.14
IUPAC Name3,7-dimethyl-6-phenylsulfanylocta-1,7-dien-3-ol
SMILESC=CC(C)(O)CCC(Sc1ccccc1)C(=C)C
InChIInChI=1S/C16H22OS/c1-5-16(4,17)12-11-15(13(2)3)18-14-9-7-6-8-10-14/h5-10,15,17H,1-2,11-12H2,3-4H3
InChIKeySFVQTGYPDCPPQX-UHFFFAOYSA-N
XLogP4.44
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.42
LogP ≤ 54.44
H-Bond Donors ≤ 51
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 3,7-dimethyl-6-phenylsulfanylocta-1,7-dien-3-ol?
The IUPAC name of 3,7-dimethyl-6-phenylsulfanylocta-1,7-dien-3-ol (CID 11821428) is 3,7-dimethyl-6-phenylsulfanylocta-1,7-dien-3-ol.
What is the SMILES notation for 3,7-dimethyl-6-phenylsulfanylocta-1,7-dien-3-ol?
The canonical SMILES for 3,7-dimethyl-6-phenylsulfanylocta-1,7-dien-3-ol is C=CC(C)(O)CCC(Sc1ccccc1)C(=C)C.
What is the InChIKey of 3,7-dimethyl-6-phenylsulfanylocta-1,7-dien-3-ol?
The InChIKey is SFVQTGYPDCPPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22OS/c1-5-16(4,17)12-11-15(13(2)3)18-14-9-7-6-8-10-14/h5-10,15,17H,1-2,11-12H2,3-4H3.
What are the key properties of 3,7-dimethyl-6-phenylsulfanylocta-1,7-dien-3-ol?
3,7-dimethyl-6-phenylsulfanylocta-1,7-dien-3-ol has a molecular weight of 262.42 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-6-phenylsulfanylocta-1,7-dien-3-ol is sourced from PubChem (CID 11821428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).