5-(difluoromethyl)-2-methyl-1-benzothiophene-4-thiol

C10H8F2S2 — CID 130792314

IUPAC5-(difluoromethyl)-2-methyl-1-benzothiophene-4-thiol
SMILESCc1cc2c(S)c(C(F)F)ccc2s1
InChIInChI=1S/C10H8F2S2/c1-5-4-7-8(14-5)3-2-6(9(7)13)10(11)12/h2-4,10,13H,1H3
InChIKeyXEJBZGUMURITHE-UHFFFAOYSA-N
MW230.30 g/mol
LogP4.44
Rot. Bonds1

About 5-(difluoromethyl)-2-methyl-1-benzothiophene-4-thiol

5-(difluoromethyl)-2-methyl-1-benzothiophene-4-thiol (PubChem CID 130792314) has the molecular formula C10H8F2S2 and a molecular weight of 230.30 g/mol. Its IUPAC name is 5-(difluoromethyl)-2-methyl-1-benzothiophene-4-thiol.

Molecular Properties

Compound Name5-(difluoromethyl)-2-methyl-1-benzothiophene-4-thiol
PubChem CID130792314
Molecular FormulaC10H8F2S2
Molecular Weight230.30 g/mol
Exact Mass230.00
IUPAC Name5-(difluoromethyl)-2-methyl-1-benzothiophene-4-thiol
SMILESCc1cc2c(S)c(C(F)F)ccc2s1
InChIInChI=1S/C10H8F2S2/c1-5-4-7-8(14-5)3-2-6(9(7)13)10(11)12/h2-4,10,13H,1H3
InChIKeyXEJBZGUMURITHE-UHFFFAOYSA-N
XLogP4.44
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.30
LogP ≤ 54.44
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

7-(difluoromethyl)-4-methyl-1-benzothiophene-2-thiol
CID 131034069
2,4,5-trimethyl-1-benzothiophene
CID 54060383
5-fluoro-2-methyl-1-benzothiophen-4-ol
CID 131057323
7-methyl-2-[5-(7-methylthieno[3,2-e][1]benzothiol-2-yl)thiophen-2-yl]thieno[3,2-e][1]benzothiole
CID 143769844
2-methylbenzo[e][1]benzothiole
CID 13101461
7-methyl-2-[4-[4-(7-methylthieno[3,2-e][1]benzothiol-2-yl)phenyl]phenyl]thieno[3,2-e][1]benzothiole
CID 143769806
7-methyl-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 58411635
6-(difluoromethyl)-2-fluoro-7-methyl-1-benzothiophene
CID 130805528
6-(difluoromethyl)-2,3-difluorobenzenethiol
CID 130935007
5-methyl-2-nitro-1-benzothiophene-3-thiol
CID 131014618
4-chloro-2-(difluoromethyl)-5-methyl-1-benzothiophene
CID 131075839
2-(difluoromethyl)-5-fluoro-3-methyl-1-benzothiophene
CID 130788515

Frequently Asked Questions

What is the IUPAC name of 5-(difluoromethyl)-2-methyl-1-benzothiophene-4-thiol?
The IUPAC name of 5-(difluoromethyl)-2-methyl-1-benzothiophene-4-thiol (CID 130792314) is 5-(difluoromethyl)-2-methyl-1-benzothiophene-4-thiol.
What is the SMILES notation for 5-(difluoromethyl)-2-methyl-1-benzothiophene-4-thiol?
The canonical SMILES for 5-(difluoromethyl)-2-methyl-1-benzothiophene-4-thiol is Cc1cc2c(S)c(C(F)F)ccc2s1.
What is the InChIKey of 5-(difluoromethyl)-2-methyl-1-benzothiophene-4-thiol?
The InChIKey is XEJBZGUMURITHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2S2/c1-5-4-7-8(14-5)3-2-6(9(7)13)10(11)12/h2-4,10,13H,1H3.
What are the key properties of 5-(difluoromethyl)-2-methyl-1-benzothiophene-4-thiol?
5-(difluoromethyl)-2-methyl-1-benzothiophene-4-thiol has a molecular weight of 230.30 g/mol, XLogP of 4.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(difluoromethyl)-2-methyl-1-benzothiophene-4-thiol is sourced from PubChem (CID 130792314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).