(4-chloro-3-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol

C16H17ClO2S — CID 115818050

IUPAC(4-chloro-3-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol
SMILESCOc1cc(C(O)c2cc3c(s2)CCCC3)ccc1Cl
InChIInChI=1S/C16H17ClO2S/c1-19-13-8-11(6-7-12(13)17)16(18)15-9-10-4-2-3-5-14(10)20-15/h6-9,16,18H,2-5H2,1H3
InChIKeyUTHKBQOOGGNJOY-UHFFFAOYSA-N
MW308.83 g/mol
LogP4.37
Rot. Bonds3

About (4-chloro-3-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol

(4-chloro-3-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol (PubChem CID 115818050) has the molecular formula C16H17ClO2S and a molecular weight of 308.83 g/mol. Its IUPAC name is (4-chloro-3-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol.

Molecular Properties

Compound Name(4-chloro-3-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol
PubChem CID115818050
Molecular FormulaC16H17ClO2S
Molecular Weight308.83 g/mol
Exact Mass308.06
IUPAC Name(4-chloro-3-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol
SMILESCOc1cc(C(O)c2cc3c(s2)CCCC3)ccc1Cl
InChIInChI=1S/C16H17ClO2S/c1-19-13-8-11(6-7-12(13)17)16(18)15-9-10-4-2-3-5-14(10)20-15/h6-9,16,18H,2-5H2,1H3
InChIKeyUTHKBQOOGGNJOY-UHFFFAOYSA-N
XLogP4.37
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.83
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chloro-3-methoxyphenyl)-(2,3-dihydro-1H-inden-5-yl)methanol
CID 115818011
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(4-propan-2-ylphenyl)methanol
CID 61083152
2,3-dihydro-1H-inden-5-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol
CID 61086856
phenyl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol
CID 15424085
(4-ethylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol
CID 63426749
(4-tert-butylphenyl)-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)methanol
CID 61086819
(4-fluoro-3-methylphenyl)-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)methanol
CID 79747225
(2-methoxy-4,6-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol
CID 106682522
(4-fluoro-3,5-dimethylphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol
CID 65296586
2,3-dihydro-1,4-benzodioxin-6-yl(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol
CID 61089380
(6-methyl-3-pyridinyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol
CID 115796780
5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl-(4,5-dimethoxy-2-methylphenyl)methanol
CID 61081513

Frequently Asked Questions

What is the IUPAC name of (4-chloro-3-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol?
The IUPAC name of (4-chloro-3-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol (CID 115818050) is (4-chloro-3-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol.
What is the SMILES notation for (4-chloro-3-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol?
The canonical SMILES for (4-chloro-3-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol is COc1cc(C(O)c2cc3c(s2)CCCC3)ccc1Cl.
What is the InChIKey of (4-chloro-3-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol?
The InChIKey is UTHKBQOOGGNJOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO2S/c1-19-13-8-11(6-7-12(13)17)16(18)15-9-10-4-2-3-5-14(10)20-15/h6-9,16,18H,2-5H2,1H3.
What are the key properties of (4-chloro-3-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol?
(4-chloro-3-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol has a molecular weight of 308.83 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-3-methoxyphenyl)-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanol is sourced from PubChem (CID 115818050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).