(2R)-2-(1-benzothiophen-3-yl)-2-(1-hydroxycyclohexyl)acetic acid

C16H18O3S — CID 129386935

IUPAC(2R)-2-(1-benzothiophen-3-yl)-2-(1-hydroxycyclohexyl)acetic acid
SMILESO=C(O)[C@H](c1csc2ccccc12)C1(O)CCCCC1
InChIInChI=1S/C16H18O3S/c17-15(18)14(16(19)8-4-1-5-9-16)12-10-20-13-7-3-2-6-11(12)13/h2-3,6-7,10,14,19H,1,4-5,8-9H2,(H,17,18)/t14-/m0/s1
InChIKeyFKRGTRQGXXASSN-AWEZNQCLSA-N
MW290.38 g/mol
LogP3.76
Rot. Bonds3

About (2R)-2-(1-benzothiophen-3-yl)-2-(1-hydroxycyclohexyl)acetic acid

(2R)-2-(1-benzothiophen-3-yl)-2-(1-hydroxycyclohexyl)acetic acid (PubChem CID 129386935) has the molecular formula C16H18O3S and a molecular weight of 290.38 g/mol. Its IUPAC name is (2R)-2-(1-benzothiophen-3-yl)-2-(1-hydroxycyclohexyl)acetic acid.

Molecular Properties

Compound Name(2R)-2-(1-benzothiophen-3-yl)-2-(1-hydroxycyclohexyl)acetic acid
PubChem CID129386935
Molecular FormulaC16H18O3S
Molecular Weight290.38 g/mol
Exact Mass290.10
IUPAC Name(2R)-2-(1-benzothiophen-3-yl)-2-(1-hydroxycyclohexyl)acetic acid
SMILESO=C(O)[C@H](c1csc2ccccc12)C1(O)CCCCC1
InChIInChI=1S/C16H18O3S/c17-15(18)14(16(19)8-4-1-5-9-16)12-10-20-13-7-3-2-6-11(12)13/h2-3,6-7,10,14,19H,1,4-5,8-9H2,(H,17,18)/t14-/m0/s1
InChIKeyFKRGTRQGXXASSN-AWEZNQCLSA-N
XLogP3.76
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1-benzothiophen-3-yl)-2-(1-hydroxycyclohexyl)acetic acid?
The IUPAC name of (2R)-2-(1-benzothiophen-3-yl)-2-(1-hydroxycyclohexyl)acetic acid (CID 129386935) is (2R)-2-(1-benzothiophen-3-yl)-2-(1-hydroxycyclohexyl)acetic acid.
What is the SMILES notation for (2R)-2-(1-benzothiophen-3-yl)-2-(1-hydroxycyclohexyl)acetic acid?
The canonical SMILES for (2R)-2-(1-benzothiophen-3-yl)-2-(1-hydroxycyclohexyl)acetic acid is O=C(O)[C@H](c1csc2ccccc12)C1(O)CCCCC1.
What is the InChIKey of (2R)-2-(1-benzothiophen-3-yl)-2-(1-hydroxycyclohexyl)acetic acid?
The InChIKey is FKRGTRQGXXASSN-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H18O3S/c17-15(18)14(16(19)8-4-1-5-9-16)12-10-20-13-7-3-2-6-11(12)13/h2-3,6-7,10,14,19H,1,4-5,8-9H2,(H,17,18)/t14-/m0/s1.
What are the key properties of (2R)-2-(1-benzothiophen-3-yl)-2-(1-hydroxycyclohexyl)acetic acid?
(2R)-2-(1-benzothiophen-3-yl)-2-(1-hydroxycyclohexyl)acetic acid has a molecular weight of 290.38 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1-benzothiophen-3-yl)-2-(1-hydroxycyclohexyl)acetic acid is sourced from PubChem (CID 129386935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).