3-methylxanthene-9-thione

C14H10OS — CID 57266652

IUPAC3-methylxanthene-9-thione
SMILESCc1ccc2c(=S)c3ccccc3oc2c1
InChIInChI=1S/C14H10OS/c1-9-6-7-11-13(8-9)15-12-5-3-2-4-10(12)14(11)16/h2-8H,1H3
InChIKeyRUJUEUFARDFEKN-UHFFFAOYSA-N
MW226.30 g/mol
LogP4.62
Rot. Bonds

About 3-methylxanthene-9-thione

3-methylxanthene-9-thione (PubChem CID 57266652) has the molecular formula C14H10OS and a molecular weight of 226.30 g/mol. Its IUPAC name is 3-methylxanthene-9-thione.

Molecular Properties

Compound Name3-methylxanthene-9-thione
PubChem CID57266652
Molecular FormulaC14H10OS
Molecular Weight226.30 g/mol
Exact Mass226.05
IUPAC Name3-methylxanthene-9-thione
SMILESCc1ccc2c(=S)c3ccccc3oc2c1
InChIInChI=1S/C14H10OS/c1-9-6-7-11-13(8-9)15-12-5-3-2-4-10(12)14(11)16/h2-8H,1H3
InChIKeyRUJUEUFARDFEKN-UHFFFAOYSA-N
XLogP4.62
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[4-[4-(4-methylphenyl)phenyl]phenyl]dibenzofuran
CID 67964733
6-(2-aminopropan-2-yl)-2-methylxanthene-9-thione
CID 88670772
1-methyl-3-(7-methyldibenzofuran-3-yl)dibenzofuran
CID 134513522
3-(3-methylphenyl)dibenzofuran
CID 70924364
3-nitroxanthene-9-thione
CID 12998438
3-methyl-7-(4-methyldibenzofuran-3-yl)dibenzofuran
CID 166921667
2-methylxanthen-9-one;xanthen-9-one
CID 70546954
N,N-bis(1-benzofuran-3-yl)-6-methyl-1-benzofuran-3-amine
CID 155630972
2-benzylxanthene-9-thione
CID 88726523
1-bromo-7-methyldibenzofuran
CID 142340676
19-methyl-16-oxahexacyclo[12.11.0.02,7.08,13.015,23.017,22]pentacosa-1(14),2,4,6,8,10,12,15(23),17(22),18,20,24-dodecaene
CID 123734566
10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4,6,8,11,14,16,18-nonaene;ethane
CID 154692122

Frequently Asked Questions

What is the IUPAC name of 3-methylxanthene-9-thione?
The IUPAC name of 3-methylxanthene-9-thione (CID 57266652) is 3-methylxanthene-9-thione.
What is the SMILES notation for 3-methylxanthene-9-thione?
The canonical SMILES for 3-methylxanthene-9-thione is Cc1ccc2c(=S)c3ccccc3oc2c1.
What is the InChIKey of 3-methylxanthene-9-thione?
The InChIKey is RUJUEUFARDFEKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10OS/c1-9-6-7-11-13(8-9)15-12-5-3-2-4-10(12)14(11)16/h2-8H,1H3.
What are the key properties of 3-methylxanthene-9-thione?
3-methylxanthene-9-thione has a molecular weight of 226.30 g/mol, XLogP of 4.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylxanthene-9-thione is sourced from PubChem (CID 57266652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).