(2E,3E,5Z,7E)-7-methyl-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)nona-3,5,7-triene-4-thiol

C17H20S — CID 166826356

IUPAC(2E,3E,5Z,7E)-7-methyl-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)nona-3,5,7-triene-4-thiol
SMILESC=c1cccc/c1=C(C)\C=C(S)/C=C\C(C)=C\C
InChIInChI=1S/C17H20S/c1-5-13(2)10-11-16(18)12-15(4)17-9-7-6-8-14(17)3/h5-12,18H,3H2,1-2,4H3/b11-10-,13-5+,16-12+,17-15+
InChIKeyUTKCNJKPHNSTGX-QZHJJUHMSA-N
MW256.41 g/mol
LogP3.60
Rot. Bonds3

About (2E,3E,5Z,7E)-7-methyl-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)nona-3,5,7-triene-4-thiol

(2E,3E,5Z,7E)-7-methyl-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)nona-3,5,7-triene-4-thiol (PubChem CID 166826356) has the molecular formula C17H20S and a molecular weight of 256.41 g/mol. Its IUPAC name is (2E,3E,5Z,7E)-7-methyl-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)nona-3,5,7-triene-4-thiol.

Molecular Properties

Compound Name(2E,3E,5Z,7E)-7-methyl-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)nona-3,5,7-triene-4-thiol
PubChem CID166826356
Molecular FormulaC17H20S
Molecular Weight256.41 g/mol
Exact Mass256.13
IUPAC Name(2E,3E,5Z,7E)-7-methyl-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)nona-3,5,7-triene-4-thiol
SMILESC=c1cccc/c1=C(C)\C=C(S)/C=C\C(C)=C\C
InChIInChI=1S/C17H20S/c1-5-13(2)10-11-16(18)12-15(4)17-9-7-6-8-14(17)3/h5-12,18H,3H2,1-2,4H3/b11-10-,13-5+,16-12+,17-15+
InChIKeyUTKCNJKPHNSTGX-QZHJJUHMSA-N
XLogP3.60
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 53.60
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 (2E,3E,5Z,7E)-7-methyl-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)nona-3,5,7-triene-4-thiol?
The IUPAC name of (2E,3E,5Z,7E)-7-methyl-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)nona-3,5,7-triene-4-thiol (CID 166826356) is (2E,3E,5Z,7E)-7-methyl-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)nona-3,5,7-triene-4-thiol.
What is the SMILES notation for (2E,3E,5Z,7E)-7-methyl-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)nona-3,5,7-triene-4-thiol?
The canonical SMILES for (2E,3E,5Z,7E)-7-methyl-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)nona-3,5,7-triene-4-thiol is C=c1cccc/c1=C(C)\C=C(S)/C=C\C(C)=C\C.
What is the InChIKey of (2E,3E,5Z,7E)-7-methyl-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)nona-3,5,7-triene-4-thiol?
The InChIKey is UTKCNJKPHNSTGX-QZHJJUHMSA-N. The full InChI is InChI=1S/C17H20S/c1-5-13(2)10-11-16(18)12-15(4)17-9-7-6-8-14(17)3/h5-12,18H,3H2,1-2,4H3/b11-10-,13-5+,16-12+,17-15+.
What are the key properties of (2E,3E,5Z,7E)-7-methyl-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)nona-3,5,7-triene-4-thiol?
(2E,3E,5Z,7E)-7-methyl-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)nona-3,5,7-triene-4-thiol has a molecular weight of 256.41 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E,5Z,7E)-7-methyl-2-(6-methylidenecyclohexa-2,4-dien-1-ylidene)nona-3,5,7-triene-4-thiol is sourced from PubChem (CID 166826356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).