1-benzothiophen-7-yl-(3-propoxyphenyl)methanol

C18H18O2S — CID 81131839

IUPAC1-benzothiophen-7-yl-(3-propoxyphenyl)methanol
SMILESCCCOc1cccc(C(O)c2cccc3ccsc23)c1
InChIInChI=1S/C18H18O2S/c1-2-10-20-15-7-3-6-14(12-15)17(19)16-8-4-5-13-9-11-21-18(13)16/h3-9,11-12,17,19H,2,10H2,1H3
InChIKeyILDVPLPRIYTGEJ-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.77
Rot. Bonds5

About 1-benzothiophen-7-yl-(3-propoxyphenyl)methanol

1-benzothiophen-7-yl-(3-propoxyphenyl)methanol (PubChem CID 81131839) has the molecular formula C18H18O2S and a molecular weight of 298.41 g/mol. Its IUPAC name is 1-benzothiophen-7-yl-(3-propoxyphenyl)methanol.

Molecular Properties

Compound Name1-benzothiophen-7-yl-(3-propoxyphenyl)methanol
PubChem CID81131839
Molecular FormulaC18H18O2S
Molecular Weight298.41 g/mol
Exact Mass298.10
IUPAC Name1-benzothiophen-7-yl-(3-propoxyphenyl)methanol
SMILESCCCOc1cccc(C(O)c2cccc3ccsc23)c1
InChIInChI=1S/C18H18O2S/c1-2-10-20-15-7-3-6-14(12-15)17(19)16-8-4-5-13-9-11-21-18(13)16/h3-9,11-12,17,19H,2,10H2,1H3
InChIKeyILDVPLPRIYTGEJ-UHFFFAOYSA-N
XLogP4.77
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzothiophen-7-yl-(3-propoxyphenyl)methanamine
CID 105021889
(3-methylthiophen-2-yl)-(3-propoxyphenyl)methanol
CID 55132743
(2-ethoxyphenyl)-(3-propoxyphenyl)methanol
CID 63894023
(2-methoxyphenyl)-(3-propoxyphenyl)methanol
CID 63894602
1-benzothiophen-7-yl-(3,4-dimethoxyphenyl)methanol
CID 81131841
(2,5-dibromophenyl)-(3-propoxyphenyl)methanol
CID 63425956
(2,5-dichlorophenyl)-(3-propoxyphenyl)methanol
CID 62919523
(3-propoxyphenyl)-(4-propylphenyl)methanol
CID 62919013
2-amino-2-methyl-1-(3-propoxyphenyl)propan-1-ol
CID 66039535
1-benzothiophen-7-yl-(5-bromothiophen-3-yl)methanol
CID 105119099
(3-ethoxyphenyl)-(3-methylthiophen-2-yl)methanol
CID 79992255
(4,5-dibromothiophen-2-yl)-(3-propoxyphenyl)methanol
CID 80535665

Frequently Asked Questions

What is the IUPAC name of 1-benzothiophen-7-yl-(3-propoxyphenyl)methanol?
The IUPAC name of 1-benzothiophen-7-yl-(3-propoxyphenyl)methanol (CID 81131839) is 1-benzothiophen-7-yl-(3-propoxyphenyl)methanol.
What is the SMILES notation for 1-benzothiophen-7-yl-(3-propoxyphenyl)methanol?
The canonical SMILES for 1-benzothiophen-7-yl-(3-propoxyphenyl)methanol is CCCOc1cccc(C(O)c2cccc3ccsc23)c1.
What is the InChIKey of 1-benzothiophen-7-yl-(3-propoxyphenyl)methanol?
The InChIKey is ILDVPLPRIYTGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O2S/c1-2-10-20-15-7-3-6-14(12-15)17(19)16-8-4-5-13-9-11-21-18(13)16/h3-9,11-12,17,19H,2,10H2,1H3.
What are the key properties of 1-benzothiophen-7-yl-(3-propoxyphenyl)methanol?
1-benzothiophen-7-yl-(3-propoxyphenyl)methanol has a molecular weight of 298.41 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzothiophen-7-yl-(3-propoxyphenyl)methanol is sourced from PubChem (CID 81131839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).