4-ethylsulfonyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-ol

C14H22O3S2 — CID 115803769

IUPAC4-ethylsulfonyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-ol
SMILESCCS(=O)(=O)CCCC(O)c1cc2c(s1)CCCC2
InChIInChI=1S/C14H22O3S2/c1-2-19(16,17)9-5-7-12(15)14-10-11-6-3-4-8-13(11)18-14/h10,12,15H,2-9H2,1H3
InChIKeyLMHZYENSBDAHNO-UHFFFAOYSA-N
MW302.46 g/mol
LogP2.88
Rot. Bonds6

About 4-ethylsulfonyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-ol

4-ethylsulfonyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-ol (PubChem CID 115803769) has the molecular formula C14H22O3S2 and a molecular weight of 302.46 g/mol. Its IUPAC name is 4-ethylsulfonyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-ol.

Molecular Properties

Compound Name4-ethylsulfonyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-ol
PubChem CID115803769
Molecular FormulaC14H22O3S2
Molecular Weight302.46 g/mol
Exact Mass302.10
IUPAC Name4-ethylsulfonyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-ol
SMILESCCS(=O)(=O)CCCC(O)c1cc2c(s1)CCCC2
InChIInChI=1S/C14H22O3S2/c1-2-19(16,17)9-5-7-12(15)14-10-11-6-3-4-8-13(11)18-14/h10,12,15H,2-9H2,1H3
InChIKeyLMHZYENSBDAHNO-UHFFFAOYSA-N
XLogP2.88
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.46
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-ol?
The IUPAC name of 4-ethylsulfonyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-ol (CID 115803769) is 4-ethylsulfonyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-ol.
What is the SMILES notation for 4-ethylsulfonyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-ol?
The canonical SMILES for 4-ethylsulfonyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-ol is CCS(=O)(=O)CCCC(O)c1cc2c(s1)CCCC2.
What is the InChIKey of 4-ethylsulfonyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-ol?
The InChIKey is LMHZYENSBDAHNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3S2/c1-2-19(16,17)9-5-7-12(15)14-10-11-6-3-4-8-13(11)18-14/h10,12,15H,2-9H2,1H3.
What are the key properties of 4-ethylsulfonyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-ol?
4-ethylsulfonyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-ol has a molecular weight of 302.46 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-ol is sourced from PubChem (CID 115803769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).