2-[(3-methylcyclohexyl)sulfanylmethyl]-2,3-dihydro-1-benzothiophene

C16H22S2 — CID 79325761

IUPAC2-[(3-methylcyclohexyl)sulfanylmethyl]-2,3-dihydro-1-benzothiophene
SMILESCC1CCCC(SCC2Cc3ccccc3S2)C1
InChIInChI=1S/C16H22S2/c1-12-5-4-7-14(9-12)17-11-15-10-13-6-2-3-8-16(13)18-15/h2-3,6,8,12,14-15H,4-5,7,9-11H2,1H3
InChIKeySZXVNFVKBARORW-UHFFFAOYSA-N
MW278.49 g/mol
LogP5.02
Rot. Bonds3

About 2-[(3-methylcyclohexyl)sulfanylmethyl]-2,3-dihydro-1-benzothiophene

2-[(3-methylcyclohexyl)sulfanylmethyl]-2,3-dihydro-1-benzothiophene (PubChem CID 79325761) has the molecular formula C16H22S2 and a molecular weight of 278.49 g/mol. Its IUPAC name is 2-[(3-methylcyclohexyl)sulfanylmethyl]-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name2-[(3-methylcyclohexyl)sulfanylmethyl]-2,3-dihydro-1-benzothiophene
PubChem CID79325761
Molecular FormulaC16H22S2
Molecular Weight278.49 g/mol
Exact Mass278.12
IUPAC Name2-[(3-methylcyclohexyl)sulfanylmethyl]-2,3-dihydro-1-benzothiophene
SMILESCC1CCCC(SCC2Cc3ccccc3S2)C1
InChIInChI=1S/C16H22S2/c1-12-5-4-7-14(9-12)17-11-15-10-13-6-2-3-8-16(13)18-15/h2-3,6,8,12,14-15H,4-5,7,9-11H2,1H3
InChIKeySZXVNFVKBARORW-UHFFFAOYSA-N
XLogP5.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.49
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-1-(3-methylcyclopentyl)methanamine
CID 107412803
2-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-4-methylcyclohexan-1-amine
CID 79227445
2-(2-methylpropylsulfanylmethyl)-2,3-dihydro-1-benzothiophene
CID 79326208
2-ethyl-2,3-dihydro-1-benzothiophene
CID 13010667
2-(3-methylbutan-2-ylsulfanylmethyl)-2,3-dihydro-1-benzothiophene
CID 107754265
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylcyclohexan-1-amine
CID 79224377
2-(2,3-dihydro-1H-inden-5-ylsulfanylmethyl)-2,3-dihydro-1-benzothiophene
CID 79322659
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-2-methylpyrrolidine
CID 79318516
3-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-N-methylcyclohexan-1-amine
CID 79224118
2-(2,3-dihydro-1-benzothiophen-2-ylmethylsulfanyl)pyrimidine
CID 79326097
1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-3-methylpiperidin-2-one
CID 113440410
[1-(2,3-dihydro-1-benzothiophen-2-ylmethyl)-6-methylpiperidin-2-yl]methanamine
CID 79228319

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylcyclohexyl)sulfanylmethyl]-2,3-dihydro-1-benzothiophene?
The IUPAC name of 2-[(3-methylcyclohexyl)sulfanylmethyl]-2,3-dihydro-1-benzothiophene (CID 79325761) is 2-[(3-methylcyclohexyl)sulfanylmethyl]-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 2-[(3-methylcyclohexyl)sulfanylmethyl]-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 2-[(3-methylcyclohexyl)sulfanylmethyl]-2,3-dihydro-1-benzothiophene is CC1CCCC(SCC2Cc3ccccc3S2)C1.
What is the InChIKey of 2-[(3-methylcyclohexyl)sulfanylmethyl]-2,3-dihydro-1-benzothiophene?
The InChIKey is SZXVNFVKBARORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22S2/c1-12-5-4-7-14(9-12)17-11-15-10-13-6-2-3-8-16(13)18-15/h2-3,6,8,12,14-15H,4-5,7,9-11H2,1H3.
What are the key properties of 2-[(3-methylcyclohexyl)sulfanylmethyl]-2,3-dihydro-1-benzothiophene?
2-[(3-methylcyclohexyl)sulfanylmethyl]-2,3-dihydro-1-benzothiophene has a molecular weight of 278.49 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylcyclohexyl)sulfanylmethyl]-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 79325761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).