2-[2-[(1Z,4Z)-cycloocta-1,4,6,7-tetraen-1-yl]ethoxy]ethanethiol

C12H16OS — CID 142831301

IUPAC2-[2-[(1Z,4Z)-cycloocta-1,4,6,7-tetraen-1-yl]ethoxy]ethanethiol
SMILESSCCOCC/C1=C/C/C=C\C=C=C1
InChIInChI=1S/C12H16OS/c14-11-10-13-9-8-12-6-4-2-1-3-5-7-12/h1-3,6-7,14H,4,8-11H2/b2-1-,12-6+
InChIKeyRCVVZHHXIZVQSW-BJRBUQHDSA-N
MW208.33 g/mol
LogP2.92
Rot. Bonds5

About 2-[2-[(1Z,4Z)-cycloocta-1,4,6,7-tetraen-1-yl]ethoxy]ethanethiol

2-[2-[(1Z,4Z)-cycloocta-1,4,6,7-tetraen-1-yl]ethoxy]ethanethiol (PubChem CID 142831301) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is 2-[2-[(1Z,4Z)-cycloocta-1,4,6,7-tetraen-1-yl]ethoxy]ethanethiol.

Molecular Properties

Compound Name2-[2-[(1Z,4Z)-cycloocta-1,4,6,7-tetraen-1-yl]ethoxy]ethanethiol
PubChem CID142831301
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name2-[2-[(1Z,4Z)-cycloocta-1,4,6,7-tetraen-1-yl]ethoxy]ethanethiol
SMILESSCCOCC/C1=C/C/C=C\C=C=C1
InChIInChI=1S/C12H16OS/c14-11-10-13-9-8-12-6-4-2-1-3-5-7-12/h1-3,6-7,14H,4,8-11H2/b2-1-,12-6+
InChIKeyRCVVZHHXIZVQSW-BJRBUQHDSA-N
XLogP2.92
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-5-[(3E)-hexa-3,5-dien-3-yl]oxy-3-(methylsulfanylmethylidene)pent-1-ene
CID 142084432
2-(Cyclohexa-2,4-dien-1-ylmethoxy)ethanethiol
CID 145072941
5-(2-Ethoxyethyl)cyclohepta-1,4,6-triene-1-thiol
CID 143587648

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1Z,4Z)-cycloocta-1,4,6,7-tetraen-1-yl]ethoxy]ethanethiol?
The IUPAC name of 2-[2-[(1Z,4Z)-cycloocta-1,4,6,7-tetraen-1-yl]ethoxy]ethanethiol (CID 142831301) is 2-[2-[(1Z,4Z)-cycloocta-1,4,6,7-tetraen-1-yl]ethoxy]ethanethiol.
What is the SMILES notation for 2-[2-[(1Z,4Z)-cycloocta-1,4,6,7-tetraen-1-yl]ethoxy]ethanethiol?
The canonical SMILES for 2-[2-[(1Z,4Z)-cycloocta-1,4,6,7-tetraen-1-yl]ethoxy]ethanethiol is SCCOCC/C1=C/C/C=C\C=C=C1.
What is the InChIKey of 2-[2-[(1Z,4Z)-cycloocta-1,4,6,7-tetraen-1-yl]ethoxy]ethanethiol?
The InChIKey is RCVVZHHXIZVQSW-BJRBUQHDSA-N. The full InChI is InChI=1S/C12H16OS/c14-11-10-13-9-8-12-6-4-2-1-3-5-7-12/h1-3,6-7,14H,4,8-11H2/b2-1-,12-6+.
What are the key properties of 2-[2-[(1Z,4Z)-cycloocta-1,4,6,7-tetraen-1-yl]ethoxy]ethanethiol?
2-[2-[(1Z,4Z)-cycloocta-1,4,6,7-tetraen-1-yl]ethoxy]ethanethiol has a molecular weight of 208.33 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1Z,4Z)-cycloocta-1,4,6,7-tetraen-1-yl]ethoxy]ethanethiol is sourced from PubChem (CID 142831301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).