5-methyl-2-phenylmethoxycyclohexa-2,4-diene-1-thione

C14H14OS — CID 87483111

IUPAC5-methyl-2-phenylmethoxycyclohexa-2,4-diene-1-thione
SMILESCC1=CC=C(OCc2ccccc2)C(=S)C1
InChIInChI=1S/C14H14OS/c1-11-7-8-13(14(16)9-11)15-10-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3
InChIKeyFTGXYDKERBJHKQ-UHFFFAOYSA-N
MW230.33 g/mol
LogP3.81
Rot. Bonds3

About 5-methyl-2-phenylmethoxycyclohexa-2,4-diene-1-thione

5-methyl-2-phenylmethoxycyclohexa-2,4-diene-1-thione (PubChem CID 87483111) has the molecular formula C14H14OS and a molecular weight of 230.33 g/mol. Its IUPAC name is 5-methyl-2-phenylmethoxycyclohexa-2,4-diene-1-thione.

Molecular Properties

Compound Name5-methyl-2-phenylmethoxycyclohexa-2,4-diene-1-thione
PubChem CID87483111
Molecular FormulaC14H14OS
Molecular Weight230.33 g/mol
Exact Mass230.08
IUPAC Name5-methyl-2-phenylmethoxycyclohexa-2,4-diene-1-thione
SMILESCC1=CC=C(OCc2ccccc2)C(=S)C1
InChIInChI=1S/C14H14OS/c1-11-7-8-13(14(16)9-11)15-10-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3
InChIKeyFTGXYDKERBJHKQ-UHFFFAOYSA-N
XLogP3.81
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-methyl-4-(4-phenylmethoxyphenyl)-1H-1,2,4-triazole-5-thione
CID 2735500
2-methyl-5-phenylmethoxypyrazine
CID 129054090
1-methyl-4-phenylmethoxycyclohepta-1,3,5-triene;1H-1,2,4-triazole
CID 142246558
2-phenylmethoxy-4,5-dihydro-1,3-thiazole
CID 174841495
3-phenylmethoxy-1H-azet-2-one
CID 174589199
fluoromethane;1-methyl-4-phenylmethoxybenzene
CID 91304163
2-methyl-5-phenylmethoxypyrimidine
CID 59993103
3-methyl-4-phenylmethoxybenzoic acid
CID 53471145
9-methyl-10-phenylmethoxy-1,2,3,4-tetrahydrophenanthrene
CID 71501787
2-methyl-4-phenylmethoxybenzenethiol
CID 142266616
2,3,5,6-tetramethyl-4-phenylmethoxybenzaldehyde
CID 71408995
ethane;phenylmethoxymethylbenzene
CID 90943549

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-phenylmethoxycyclohexa-2,4-diene-1-thione?
The IUPAC name of 5-methyl-2-phenylmethoxycyclohexa-2,4-diene-1-thione (CID 87483111) is 5-methyl-2-phenylmethoxycyclohexa-2,4-diene-1-thione.
What is the SMILES notation for 5-methyl-2-phenylmethoxycyclohexa-2,4-diene-1-thione?
The canonical SMILES for 5-methyl-2-phenylmethoxycyclohexa-2,4-diene-1-thione is CC1=CC=C(OCc2ccccc2)C(=S)C1.
What is the InChIKey of 5-methyl-2-phenylmethoxycyclohexa-2,4-diene-1-thione?
The InChIKey is FTGXYDKERBJHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14OS/c1-11-7-8-13(14(16)9-11)15-10-12-5-3-2-4-6-12/h2-8H,9-10H2,1H3.
What are the key properties of 5-methyl-2-phenylmethoxycyclohexa-2,4-diene-1-thione?
5-methyl-2-phenylmethoxycyclohexa-2,4-diene-1-thione has a molecular weight of 230.33 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-phenylmethoxycyclohexa-2,4-diene-1-thione is sourced from PubChem (CID 87483111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).