(4-methoxycyclohexa-2,4-dien-1-yl)methanethiol

C8H12OS — CID 59502089

IUPAC(4-methoxycyclohexa-2,4-dien-1-yl)methanethiol
SMILESCOC1=CCC(CS)C=C1
InChIInChI=1S/C8H12OS/c1-9-8-4-2-7(6-10)3-5-8/h2,4-5,7,10H,3,6H2,1H3
InChIKeyNDTWKUCQZCXCCV-UHFFFAOYSA-N
MW156.25 g/mol
LogP2.02
Rot. Bonds2

About (4-methoxycyclohexa-2,4-dien-1-yl)methanethiol

(4-methoxycyclohexa-2,4-dien-1-yl)methanethiol (PubChem CID 59502089) has the molecular formula C8H12OS and a molecular weight of 156.25 g/mol. Its IUPAC name is (4-methoxycyclohexa-2,4-dien-1-yl)methanethiol.

Molecular Properties

Compound Name(4-methoxycyclohexa-2,4-dien-1-yl)methanethiol
PubChem CID59502089
Molecular FormulaC8H12OS
Molecular Weight156.25 g/mol
Exact Mass156.06
IUPAC Name(4-methoxycyclohexa-2,4-dien-1-yl)methanethiol
SMILESCOC1=CCC(CS)C=C1
InChIInChI=1S/C8H12OS/c1-9-8-4-2-7(6-10)3-5-8/h2,4-5,7,10H,3,6H2,1H3
InChIKeyNDTWKUCQZCXCCV-UHFFFAOYSA-N
XLogP2.02
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.25
LogP ≤ 52.02
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 (4-methoxycyclohexa-2,4-dien-1-yl)methanethiol?
The IUPAC name of (4-methoxycyclohexa-2,4-dien-1-yl)methanethiol (CID 59502089) is (4-methoxycyclohexa-2,4-dien-1-yl)methanethiol.
What is the SMILES notation for (4-methoxycyclohexa-2,4-dien-1-yl)methanethiol?
The canonical SMILES for (4-methoxycyclohexa-2,4-dien-1-yl)methanethiol is COC1=CCC(CS)C=C1.
What is the InChIKey of (4-methoxycyclohexa-2,4-dien-1-yl)methanethiol?
The InChIKey is NDTWKUCQZCXCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12OS/c1-9-8-4-2-7(6-10)3-5-8/h2,4-5,7,10H,3,6H2,1H3.
What are the key properties of (4-methoxycyclohexa-2,4-dien-1-yl)methanethiol?
(4-methoxycyclohexa-2,4-dien-1-yl)methanethiol has a molecular weight of 156.25 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycyclohexa-2,4-dien-1-yl)methanethiol is sourced from PubChem (CID 59502089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).