(1R,7aS)-3-ethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-1-ol

C10H18OS — CID 89393265

IUPAC(1R,7aS)-3-ethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-1-ol
SMILESCCC1S[C@@H](O)[C@H]2CCCCC12
InChIInChI=1S/C10H18OS/c1-2-9-7-5-3-4-6-8(7)10(11)12-9/h7-11H,2-6H2,1H3/t7?,8-,9?,10+/m0/s1
InChIKeyXGRJHHKKKFDBAH-RVXWLBMTSA-N
MW186.32 g/mol
LogP2.64
Rot. Bonds1

About (1R,7aS)-3-ethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-1-ol

(1R,7aS)-3-ethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-1-ol (PubChem CID 89393265) has the molecular formula C10H18OS and a molecular weight of 186.32 g/mol. Its IUPAC name is (1R,7aS)-3-ethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-1-ol.

Molecular Properties

Compound Name(1R,7aS)-3-ethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-1-ol
PubChem CID89393265
Molecular FormulaC10H18OS
Molecular Weight186.32 g/mol
Exact Mass186.11
IUPAC Name(1R,7aS)-3-ethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-1-ol
SMILESCCC1S[C@@H](O)[C@H]2CCCCC12
InChIInChI=1S/C10H18OS/c1-2-9-7-5-3-4-6-8(7)10(11)12-9/h7-11H,2-6H2,1H3/t7?,8-,9?,10+/m0/s1
InChIKeyXGRJHHKKKFDBAH-RVXWLBMTSA-N
XLogP2.64
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.32
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,7aS)-3-ethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-1-ol?
The IUPAC name of (1R,7aS)-3-ethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-1-ol (CID 89393265) is (1R,7aS)-3-ethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-1-ol.
What is the SMILES notation for (1R,7aS)-3-ethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-1-ol?
The canonical SMILES for (1R,7aS)-3-ethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-1-ol is CCC1S[C@@H](O)[C@H]2CCCCC12.
What is the InChIKey of (1R,7aS)-3-ethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-1-ol?
The InChIKey is XGRJHHKKKFDBAH-RVXWLBMTSA-N. The full InChI is InChI=1S/C10H18OS/c1-2-9-7-5-3-4-6-8(7)10(11)12-9/h7-11H,2-6H2,1H3/t7?,8-,9?,10+/m0/s1.
What are the key properties of (1R,7aS)-3-ethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-1-ol?
(1R,7aS)-3-ethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-1-ol has a molecular weight of 186.32 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7aS)-3-ethyl-1,3,3a,4,5,6,7,7a-octahydro-2-benzothiophen-1-ol is sourced from PubChem (CID 89393265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).