(E)-2-(4-methoxycyclohexa-1,3-dien-1-yl)ethenethiol

C9H12OS — CID 89230402

IUPAC(E)-2-(4-methoxycyclohexa-1,3-dien-1-yl)ethenethiol
SMILESCOC1=CC=C(/C=C/S)CC1
InChIInChI=1S/C9H12OS/c1-10-9-4-2-8(3-5-9)6-7-11/h2,4,6-7,11H,3,5H2,1H3/b7-6+
InChIKeyLQQPBKJQAPLMAI-VOTSOKGWSA-N
MW168.26 g/mol
LogP2.68
Rot. Bonds2

About (E)-2-(4-methoxycyclohexa-1,3-dien-1-yl)ethenethiol

(E)-2-(4-methoxycyclohexa-1,3-dien-1-yl)ethenethiol (PubChem CID 89230402) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is (E)-2-(4-methoxycyclohexa-1,3-dien-1-yl)ethenethiol.

Molecular Properties

Compound Name(E)-2-(4-methoxycyclohexa-1,3-dien-1-yl)ethenethiol
PubChem CID89230402
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name(E)-2-(4-methoxycyclohexa-1,3-dien-1-yl)ethenethiol
SMILESCOC1=CC=C(/C=C/S)CC1
InChIInChI=1S/C9H12OS/c1-10-9-4-2-8(3-5-9)6-7-11/h2,4,6-7,11H,3,5H2,1H3/b7-6+
InChIKeyLQQPBKJQAPLMAI-VOTSOKGWSA-N
XLogP2.68
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (E)-2-(4-methoxycyclohexa-1,3-dien-1-yl)ethenethiol?
The IUPAC name of (E)-2-(4-methoxycyclohexa-1,3-dien-1-yl)ethenethiol (CID 89230402) is (E)-2-(4-methoxycyclohexa-1,3-dien-1-yl)ethenethiol.
What is the SMILES notation for (E)-2-(4-methoxycyclohexa-1,3-dien-1-yl)ethenethiol?
The canonical SMILES for (E)-2-(4-methoxycyclohexa-1,3-dien-1-yl)ethenethiol is COC1=CC=C(/C=C/S)CC1.
What is the InChIKey of (E)-2-(4-methoxycyclohexa-1,3-dien-1-yl)ethenethiol?
The InChIKey is LQQPBKJQAPLMAI-VOTSOKGWSA-N. The full InChI is InChI=1S/C9H12OS/c1-10-9-4-2-8(3-5-9)6-7-11/h2,4,6-7,11H,3,5H2,1H3/b7-6+.
What are the key properties of (E)-2-(4-methoxycyclohexa-1,3-dien-1-yl)ethenethiol?
(E)-2-(4-methoxycyclohexa-1,3-dien-1-yl)ethenethiol has a molecular weight of 168.26 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(4-methoxycyclohexa-1,3-dien-1-yl)ethenethiol is sourced from PubChem (CID 89230402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).