3-(1-benzothiophen-3-ylmethyl)-2-methylthian-3-ol

C15H18OS2 — CID 79951470

IUPAC3-(1-benzothiophen-3-ylmethyl)-2-methylthian-3-ol
SMILESCC1SCCCC1(O)Cc1csc2ccccc12
InChIInChI=1S/C15H18OS2/c1-11-15(16,7-4-8-17-11)9-12-10-18-14-6-3-2-5-13(12)14/h2-3,5-6,10-11,16H,4,7-9H2,1H3
InChIKeyROKWLJRVOSFNGR-UHFFFAOYSA-N
MW278.44 g/mol
LogP4.09
Rot. Bonds2

About 3-(1-benzothiophen-3-ylmethyl)-2-methylthian-3-ol

3-(1-benzothiophen-3-ylmethyl)-2-methylthian-3-ol (PubChem CID 79951470) has the molecular formula C15H18OS2 and a molecular weight of 278.44 g/mol. Its IUPAC name is 3-(1-benzothiophen-3-ylmethyl)-2-methylthian-3-ol.

Molecular Properties

Compound Name3-(1-benzothiophen-3-ylmethyl)-2-methylthian-3-ol
PubChem CID79951470
Molecular FormulaC15H18OS2
Molecular Weight278.44 g/mol
Exact Mass278.08
IUPAC Name3-(1-benzothiophen-3-ylmethyl)-2-methylthian-3-ol
SMILESCC1SCCCC1(O)Cc1csc2ccccc12
InChIInChI=1S/C15H18OS2/c1-11-15(16,7-4-8-17-11)9-12-10-18-14-6-3-2-5-13(12)14/h2-3,5-6,10-11,16H,4,7-9H2,1H3
InChIKeyROKWLJRVOSFNGR-UHFFFAOYSA-N
XLogP4.09
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.44
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-benzothiophen-3-ylmethyl)-2,3-dimethylcyclohexan-1-ol
CID 65154330
[1-(1-benzothiophen-3-ylmethyl)cyclohexyl]methanamine
CID 63738318
3-(furan-2-ylmethyl)-2-methylthian-3-ol
CID 83173054
2-methyl-3-(1,3-thiazol-2-ylmethyl)thian-3-ol
CID 79951477
[1-(1-benzothiophen-3-ylmethyl)-3-methylcyclopentyl]methanamine
CID 65401475
3-[(2-methoxy-5-methylphenyl)methyl]-2-methylthian-3-ol
CID 79951679
1-(1-benzothiophen-3-ylmethyl)-2,2-dimethylcyclohexan-1-amine
CID 79834589
(1R,2R,5R)-2-(1-benzothiophen-3-ylmethyl)-2-hydroxy-4,4-dimethyl-5-phenylcyclopentane-1-carbaldehyde
CID 162403468
4-(1-benzothiophen-3-ylmethyl)-2-ethyl-2-methyloxan-4-ol
CID 65149267
2-(1-benzothiophen-3-yl)-1-(thiolan-2-yl)ethanone
CID 80621447
2-(1-benzothiophen-3-ylmethyl)-3,4-dihydro-1H-naphthalen-2-amine
CID 63738278
1-(1-benzothiophen-3-ylmethyl)cycloheptane-1-carbonitrile
CID 65389327

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-3-ylmethyl)-2-methylthian-3-ol?
The IUPAC name of 3-(1-benzothiophen-3-ylmethyl)-2-methylthian-3-ol (CID 79951470) is 3-(1-benzothiophen-3-ylmethyl)-2-methylthian-3-ol.
What is the SMILES notation for 3-(1-benzothiophen-3-ylmethyl)-2-methylthian-3-ol?
The canonical SMILES for 3-(1-benzothiophen-3-ylmethyl)-2-methylthian-3-ol is CC1SCCCC1(O)Cc1csc2ccccc12.
What is the InChIKey of 3-(1-benzothiophen-3-ylmethyl)-2-methylthian-3-ol?
The InChIKey is ROKWLJRVOSFNGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18OS2/c1-11-15(16,7-4-8-17-11)9-12-10-18-14-6-3-2-5-13(12)14/h2-3,5-6,10-11,16H,4,7-9H2,1H3.
What are the key properties of 3-(1-benzothiophen-3-ylmethyl)-2-methylthian-3-ol?
3-(1-benzothiophen-3-ylmethyl)-2-methylthian-3-ol has a molecular weight of 278.44 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-3-ylmethyl)-2-methylthian-3-ol is sourced from PubChem (CID 79951470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).