3-[(3E,5Z,7E)-3-methylnona-1,3,5,7-tetraen-4-yl]benzenethiol

C16H18S — CID 130349651

IUPAC3-[(3E,5Z,7E)-3-methylnona-1,3,5,7-tetraen-4-yl]benzenethiol
SMILESC=C/C(C)=C(\C=C/C=C/C)c1cccc(S)c1
InChIInChI=1S/C16H18S/c1-4-6-7-11-16(13(3)5-2)14-9-8-10-15(17)12-14/h4-12,17H,2H2,1,3H3/b6-4+,11-7-,16-13+
InChIKeySWJQGHWQLDHMMR-GOPTXKKASA-N
MW242.39 g/mol
LogP5.07
Rot. Bonds4

About 3-[(3E,5Z,7E)-3-methylnona-1,3,5,7-tetraen-4-yl]benzenethiol

3-[(3E,5Z,7E)-3-methylnona-1,3,5,7-tetraen-4-yl]benzenethiol (PubChem CID 130349651) has the molecular formula C16H18S and a molecular weight of 242.39 g/mol. Its IUPAC name is 3-[(3E,5Z,7E)-3-methylnona-1,3,5,7-tetraen-4-yl]benzenethiol.

Molecular Properties

Compound Name3-[(3E,5Z,7E)-3-methylnona-1,3,5,7-tetraen-4-yl]benzenethiol
PubChem CID130349651
Molecular FormulaC16H18S
Molecular Weight242.39 g/mol
Exact Mass242.11
IUPAC Name3-[(3E,5Z,7E)-3-methylnona-1,3,5,7-tetraen-4-yl]benzenethiol
SMILESC=C/C(C)=C(\C=C/C=C/C)c1cccc(S)c1
InChIInChI=1S/C16H18S/c1-4-6-7-11-16(13(3)5-2)14-9-8-10-15(17)12-14/h4-12,17H,2H2,1,3H3/b6-4+,11-7-,16-13+
InChIKeySWJQGHWQLDHMMR-GOPTXKKASA-N
XLogP5.07
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500242.39
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E,5Z,7E)-3-methylnona-1,3,5,7-tetraen-4-yl]benzenethiol?
The IUPAC name of 3-[(3E,5Z,7E)-3-methylnona-1,3,5,7-tetraen-4-yl]benzenethiol (CID 130349651) is 3-[(3E,5Z,7E)-3-methylnona-1,3,5,7-tetraen-4-yl]benzenethiol.
What is the SMILES notation for 3-[(3E,5Z,7E)-3-methylnona-1,3,5,7-tetraen-4-yl]benzenethiol?
The canonical SMILES for 3-[(3E,5Z,7E)-3-methylnona-1,3,5,7-tetraen-4-yl]benzenethiol is C=C/C(C)=C(\C=C/C=C/C)c1cccc(S)c1.
What is the InChIKey of 3-[(3E,5Z,7E)-3-methylnona-1,3,5,7-tetraen-4-yl]benzenethiol?
The InChIKey is SWJQGHWQLDHMMR-GOPTXKKASA-N. The full InChI is InChI=1S/C16H18S/c1-4-6-7-11-16(13(3)5-2)14-9-8-10-15(17)12-14/h4-12,17H,2H2,1,3H3/b6-4+,11-7-,16-13+.
What are the key properties of 3-[(3E,5Z,7E)-3-methylnona-1,3,5,7-tetraen-4-yl]benzenethiol?
3-[(3E,5Z,7E)-3-methylnona-1,3,5,7-tetraen-4-yl]benzenethiol has a molecular weight of 242.39 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,5Z,7E)-3-methylnona-1,3,5,7-tetraen-4-yl]benzenethiol is sourced from PubChem (CID 130349651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).