(4-methoxycyclohexa-1,3-dien-1-yl)methanethiol

C8H12OS — CID 90961704

IUPAC(4-methoxycyclohexa-1,3-dien-1-yl)methanethiol
SMILESCOC1=CC=C(CS)CC1
InChIInChI=1S/C8H12OS/c1-9-8-4-2-7(6-10)3-5-8/h2,4,10H,3,5-6H2,1H3
InChIKeyZAKXCMCPOMPVPE-UHFFFAOYSA-N
MW156.25 g/mol
LogP2.17
Rot. Bonds2

About (4-methoxycyclohexa-1,3-dien-1-yl)methanethiol

(4-methoxycyclohexa-1,3-dien-1-yl)methanethiol (PubChem CID 90961704) has the molecular formula C8H12OS and a molecular weight of 156.25 g/mol. Its IUPAC name is (4-methoxycyclohexa-1,3-dien-1-yl)methanethiol.

Molecular Properties

Compound Name(4-methoxycyclohexa-1,3-dien-1-yl)methanethiol
PubChem CID90961704
Molecular FormulaC8H12OS
Molecular Weight156.25 g/mol
Exact Mass156.06
IUPAC Name(4-methoxycyclohexa-1,3-dien-1-yl)methanethiol
SMILESCOC1=CC=C(CS)CC1
InChIInChI=1S/C8H12OS/c1-9-8-4-2-7(6-10)3-5-8/h2,4,10H,3,5-6H2,1H3
InChIKeyZAKXCMCPOMPVPE-UHFFFAOYSA-N
XLogP2.17
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 ≤ 52.17
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-methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene
CID 23137248
ethane;1-methoxy-4-(trifluoromethyl)cyclohexa-1,3-diene
CID 142183376
ethene;1-(fluoromethoxy)-4-methoxycyclohexa-1,3-diene
CID 145138376
2-amino-3-[(4-methoxycyclohexa-1,3-dien-1-yl)methylsulfanyl]-3-methylbutane-1,1-diol
CID 166828833
1-methoxy-4-[(E)-prop-1-enyl]cyclohexa-1,3-diene
CID 144623760
4-methoxycyclohexa-1,3-diene-1-carboxamide
CID 19773130
1-[1,1,1,3,3,3-hexafluoro-2-(4-methoxycyclohexa-1,3-dien-1-yl)propan-2-yl]-4-methoxycyclohexa-1,3-diene
CID 167078970
ethyl 1-[(4-methoxycyclohexa-1,3-dien-1-yl)methoxycarbonylamino]cyclopropane-1-carboxylate
CID 123318540
1,5-dimethoxycyclohepta-1,4-diene
CID 156747546
5-iodo-N-(4-methoxycyclohexa-1,3-dien-1-yl)pyrimidin-2-amine
CID 154981799
1-butoxy-4-(iodomethyl)cyclohexa-1,3-diene
CID 143470513
(4-methoxycyclohexa-1,3-dien-1-yl) 2-[(5,7-dimethyl-1H-imidazo[4,5-b]pyridin-2-yl)oxy]acetate
CID 130391221

Frequently Asked Questions

What is the IUPAC name of (4-methoxycyclohexa-1,3-dien-1-yl)methanethiol?
The IUPAC name of (4-methoxycyclohexa-1,3-dien-1-yl)methanethiol (CID 90961704) is (4-methoxycyclohexa-1,3-dien-1-yl)methanethiol.
What is the SMILES notation for (4-methoxycyclohexa-1,3-dien-1-yl)methanethiol?
The canonical SMILES for (4-methoxycyclohexa-1,3-dien-1-yl)methanethiol is COC1=CC=C(CS)CC1.
What is the InChIKey of (4-methoxycyclohexa-1,3-dien-1-yl)methanethiol?
The InChIKey is ZAKXCMCPOMPVPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12OS/c1-9-8-4-2-7(6-10)3-5-8/h2,4,10H,3,5-6H2,1H3.
What are the key properties of (4-methoxycyclohexa-1,3-dien-1-yl)methanethiol?
(4-methoxycyclohexa-1,3-dien-1-yl)methanethiol has a molecular weight of 156.25 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycyclohexa-1,3-dien-1-yl)methanethiol is sourced from PubChem (CID 90961704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).