3-(ethylsulfanylmethyl)-5-methyl-1-benzothiophene

C12H14S2 — CID 117185080

IUPAC3-(ethylsulfanylmethyl)-5-methyl-1-benzothiophene
SMILESCCSCc1csc2ccc(C)cc12
InChIInChI=1S/C12H14S2/c1-3-13-7-10-8-14-12-5-4-9(2)6-11(10)12/h4-6,8H,3,7H2,1-2H3
InChIKeyKRVJMJXWXBQNDR-UHFFFAOYSA-N
MW222.38 g/mol
LogP4.46
Rot. Bonds3

About 3-(ethylsulfanylmethyl)-5-methyl-1-benzothiophene

3-(ethylsulfanylmethyl)-5-methyl-1-benzothiophene (PubChem CID 117185080) has the molecular formula C12H14S2 and a molecular weight of 222.38 g/mol. Its IUPAC name is 3-(ethylsulfanylmethyl)-5-methyl-1-benzothiophene.

Molecular Properties

Compound Name3-(ethylsulfanylmethyl)-5-methyl-1-benzothiophene
PubChem CID117185080
Molecular FormulaC12H14S2
Molecular Weight222.38 g/mol
Exact Mass222.05
IUPAC Name3-(ethylsulfanylmethyl)-5-methyl-1-benzothiophene
SMILESCCSCc1csc2ccc(C)cc12
InChIInChI=1S/C12H14S2/c1-3-13-7-10-8-14-12-5-4-9(2)6-11(10)12/h4-6,8H,3,7H2,1-2H3
InChIKeyKRVJMJXWXBQNDR-UHFFFAOYSA-N
XLogP4.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.38
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(ethylsulfanylmethyl)-6-methyl-1-benzothiophene
CID 117185621
3-(ethylsulfanylmethyl)-1-benzothiophene-5-carboxylic acid
CID 117174851
5-methyl-3-(methylsulfonylmethyl)-1-benzothiophene
CID 117185057
2-(5-methyl-1-benzothiophen-3-yl)acetonitrile
CID 738617
1-[(5-methyl-1-benzothiophen-3-yl)methyl]azepane
CID 117185053
3-ethyl-6-methyl-1-benzothiophene
CID 142026591
2-(ethylsulfanylmethyl)-5-methylphenol
CID 14452460
2-(5-methyl-1-benzothiophen-3-yl)-1-phenylethanone
CID 14288885
5-methyl-1-benzothiophene-3-thiol
CID 142071872
N-[(5-methyl-1-benzothiophen-3-yl)methyl]cyclobutanamine
CID 117185049
3-[(4-chlorophenoxy)methyl]-5-methyl-1-benzothiophene
CID 117185073
4-[(5-methyl-1-benzothiophen-3-yl)methyl]morpholine
CID 117185055

Frequently Asked Questions

What is the IUPAC name of 3-(ethylsulfanylmethyl)-5-methyl-1-benzothiophene?
The IUPAC name of 3-(ethylsulfanylmethyl)-5-methyl-1-benzothiophene (CID 117185080) is 3-(ethylsulfanylmethyl)-5-methyl-1-benzothiophene.
What is the SMILES notation for 3-(ethylsulfanylmethyl)-5-methyl-1-benzothiophene?
The canonical SMILES for 3-(ethylsulfanylmethyl)-5-methyl-1-benzothiophene is CCSCc1csc2ccc(C)cc12.
What is the InChIKey of 3-(ethylsulfanylmethyl)-5-methyl-1-benzothiophene?
The InChIKey is KRVJMJXWXBQNDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14S2/c1-3-13-7-10-8-14-12-5-4-9(2)6-11(10)12/h4-6,8H,3,7H2,1-2H3.
What are the key properties of 3-(ethylsulfanylmethyl)-5-methyl-1-benzothiophene?
3-(ethylsulfanylmethyl)-5-methyl-1-benzothiophene has a molecular weight of 222.38 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylsulfanylmethyl)-5-methyl-1-benzothiophene is sourced from PubChem (CID 117185080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).