ethane;2-methoxycyclohexa-1,5-diene-1-thiol

C9H16OS — CID 144866827

IUPACethane;2-methoxycyclohexa-1,5-diene-1-thiol
SMILESCC.COC1=C(S)C=CCC1
InChIInChI=1S/C7H10OS.C2H6/c1-8-6-4-2-3-5-7(6)9;1-2/h3,5,9H,2,4H2,1H3;1-2H3
InChIKeyJJCWBXHYUHZMSK-UHFFFAOYSA-N
MW172.29 g/mol
LogP3.15
Rot. Bonds1

About ethane;2-methoxycyclohexa-1,5-diene-1-thiol

ethane;2-methoxycyclohexa-1,5-diene-1-thiol (PubChem CID 144866827) has the molecular formula C9H16OS and a molecular weight of 172.29 g/mol. Its IUPAC name is ethane;2-methoxycyclohexa-1,5-diene-1-thiol.

Molecular Properties

Compound Nameethane;2-methoxycyclohexa-1,5-diene-1-thiol
PubChem CID144866827
Molecular FormulaC9H16OS
Molecular Weight172.29 g/mol
Exact Mass172.09
IUPAC Nameethane;2-methoxycyclohexa-1,5-diene-1-thiol
SMILESCC.COC1=C(S)C=CCC1
InChIInChI=1S/C7H10OS.C2H6/c1-8-6-4-2-3-5-7(6)9;1-2/h3,5,9H,2,4H2,1H3;1-2H3
InChIKeyJJCWBXHYUHZMSK-UHFFFAOYSA-N
XLogP3.15
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.29
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Fluoro-5-methoxy-6-methylcyclohexa-2,4-diene-1-thiol
CID 88814724
1-Butoxycyclohexa-1,3-diene
CID 11150485
2-Methoxycyclohexa-2,4-diene-1-thione
CID 21273364
2-Propoxycyclohexa-2,4-diene-1-thione
CID 21273365
2-Ethoxycyclohexa-2,4-diene-1-thione
CID 21897196
(4-Methoxycyclohexa-1,3-dien-1-yl)-trimethyl-lambda4-sulfane
CID 123297929
2-Hepta-2,4-dien-4-yl-1-methoxycyclohexa-1,3-diene
CID 123982302
4-Methoxycyclohepta-1,3,6-triene-1-thiol
CID 130239887
1-Methoxy-3-methylsulfanylcyclohexa-1,3-diene
CID 130240034
4-Methoxy-6-methylcyclohexa-1,3-diene-1-thiol
CID 130240236
4-Methoxy-5-methylcyclohexa-1,3-diene-1-thiol
CID 130240429
1-[(2E,4Z)-hexa-2,4-dien-2-yl]oxycyclohexa-1,3-diene
CID 137393070

Frequently Asked Questions

What is the IUPAC name of ethane;2-methoxycyclohexa-1,5-diene-1-thiol?
The IUPAC name of ethane;2-methoxycyclohexa-1,5-diene-1-thiol (CID 144866827) is ethane;2-methoxycyclohexa-1,5-diene-1-thiol.
What is the SMILES notation for ethane;2-methoxycyclohexa-1,5-diene-1-thiol?
The canonical SMILES for ethane;2-methoxycyclohexa-1,5-diene-1-thiol is CC.COC1=C(S)C=CCC1.
What is the InChIKey of ethane;2-methoxycyclohexa-1,5-diene-1-thiol?
The InChIKey is JJCWBXHYUHZMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10OS.C2H6/c1-8-6-4-2-3-5-7(6)9;1-2/h3,5,9H,2,4H2,1H3;1-2H3.
What are the key properties of ethane;2-methoxycyclohexa-1,5-diene-1-thiol?
ethane;2-methoxycyclohexa-1,5-diene-1-thiol has a molecular weight of 172.29 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methoxycyclohexa-1,5-diene-1-thiol is sourced from PubChem (CID 144866827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).