(10Z)-10-ethylidene-8-methyl-5,13-dimethylidenebicyclo[7.3.1]trideca-1,3,6,8,11-pentaene-3-thiol

C18H18S — CID 170189229

IUPAC(10Z)-10-ethylidene-8-methyl-5,13-dimethylidenebicyclo[7.3.1]trideca-1,3,6,8,11-pentaene-3-thiol
SMILESC=c1ccc(C)c2c(=C)c(cc/c2=C/C)cc(S)c1
InChIInChI=1S/C18H18S/c1-5-15-8-9-16-11-17(19)10-12(2)6-7-13(3)18(15)14(16)4/h5-11,19H,2,4H2,1,3H3/b7-6-,15-5-,16-11-,17-10+,18-13+
InChIKeyQDEGZLFCKGZKLQ-QOOMAWIMSA-N
MW266.41 g/mol
LogP2.90
Rot. Bonds

About (10Z)-10-ethylidene-8-methyl-5,13-dimethylidenebicyclo[7.3.1]trideca-1,3,6,8,11-pentaene-3-thiol

(10Z)-10-ethylidene-8-methyl-5,13-dimethylidenebicyclo[7.3.1]trideca-1,3,6,8,11-pentaene-3-thiol (PubChem CID 170189229) has the molecular formula C18H18S and a molecular weight of 266.41 g/mol. Its IUPAC name is (10Z)-10-ethylidene-8-methyl-5,13-dimethylidenebicyclo[7.3.1]trideca-1,3,6,8,11-pentaene-3-thiol.

Molecular Properties

Compound Name(10Z)-10-ethylidene-8-methyl-5,13-dimethylidenebicyclo[7.3.1]trideca-1,3,6,8,11-pentaene-3-thiol
PubChem CID170189229
Molecular FormulaC18H18S
Molecular Weight266.41 g/mol
Exact Mass266.11
IUPAC Name(10Z)-10-ethylidene-8-methyl-5,13-dimethylidenebicyclo[7.3.1]trideca-1,3,6,8,11-pentaene-3-thiol
SMILESC=c1ccc(C)c2c(=C)c(cc/c2=C/C)cc(S)c1
InChIInChI=1S/C18H18S/c1-5-15-8-9-16-11-17(19)10-12(2)6-7-13(3)18(15)14(16)4/h5-11,19H,2,4H2,1,3H3/b7-6-,15-5-,16-11-,17-10+,18-13+
InChIKeyQDEGZLFCKGZKLQ-QOOMAWIMSA-N
XLogP2.90
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (10Z)-10-ethylidene-8-methyl-5,13-dimethylidenebicyclo[7.3.1]trideca-1,3,6,8,11-pentaene-3-thiol?
The IUPAC name of (10Z)-10-ethylidene-8-methyl-5,13-dimethylidenebicyclo[7.3.1]trideca-1,3,6,8,11-pentaene-3-thiol (CID 170189229) is (10Z)-10-ethylidene-8-methyl-5,13-dimethylidenebicyclo[7.3.1]trideca-1,3,6,8,11-pentaene-3-thiol.
What is the SMILES notation for (10Z)-10-ethylidene-8-methyl-5,13-dimethylidenebicyclo[7.3.1]trideca-1,3,6,8,11-pentaene-3-thiol?
The canonical SMILES for (10Z)-10-ethylidene-8-methyl-5,13-dimethylidenebicyclo[7.3.1]trideca-1,3,6,8,11-pentaene-3-thiol is C=c1ccc(C)c2c(=C)c(cc/c2=C/C)cc(S)c1.
What is the InChIKey of (10Z)-10-ethylidene-8-methyl-5,13-dimethylidenebicyclo[7.3.1]trideca-1,3,6,8,11-pentaene-3-thiol?
The InChIKey is QDEGZLFCKGZKLQ-QOOMAWIMSA-N. The full InChI is InChI=1S/C18H18S/c1-5-15-8-9-16-11-17(19)10-12(2)6-7-13(3)18(15)14(16)4/h5-11,19H,2,4H2,1,3H3/b7-6-,15-5-,16-11-,17-10+,18-13+.
What are the key properties of (10Z)-10-ethylidene-8-methyl-5,13-dimethylidenebicyclo[7.3.1]trideca-1,3,6,8,11-pentaene-3-thiol?
(10Z)-10-ethylidene-8-methyl-5,13-dimethylidenebicyclo[7.3.1]trideca-1,3,6,8,11-pentaene-3-thiol has a molecular weight of 266.41 g/mol, XLogP of 2.90, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (10Z)-10-ethylidene-8-methyl-5,13-dimethylidenebicyclo[7.3.1]trideca-1,3,6,8,11-pentaene-3-thiol is sourced from PubChem (CID 170189229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).