1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(5-chlorothiophen-2-yl)ethanol

C16H23ClOS — CID 115785914

IUPAC1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(5-chlorothiophen-2-yl)ethanol
SMILESOC(Cc1ccc(Cl)s1)C1CCC2CCCCC2C1
InChIInChI=1S/C16H23ClOS/c17-16-8-7-14(19-16)10-15(18)13-6-5-11-3-1-2-4-12(11)9-13/h7-8,11-13,15,18H,1-6,9-10H2
InChIKeyQIDHTDDHDGSLEK-UHFFFAOYSA-N
MW298.88 g/mol
LogP4.91
Rot. Bonds3

About 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(5-chlorothiophen-2-yl)ethanol

1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(5-chlorothiophen-2-yl)ethanol (PubChem CID 115785914) has the molecular formula C16H23ClOS and a molecular weight of 298.88 g/mol. Its IUPAC name is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(5-chlorothiophen-2-yl)ethanol.

Molecular Properties

Compound Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(5-chlorothiophen-2-yl)ethanol
PubChem CID115785914
Molecular FormulaC16H23ClOS
Molecular Weight298.88 g/mol
Exact Mass298.12
IUPAC Name1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(5-chlorothiophen-2-yl)ethanol
SMILESOC(Cc1ccc(Cl)s1)C1CCC2CCCCC2C1
InChIInChI=1S/C16H23ClOS/c17-16-8-7-14(19-16)10-15(18)13-6-5-11-3-1-2-4-12(11)9-13/h7-8,11-13,15,18H,1-6,9-10H2
InChIKeyQIDHTDDHDGSLEK-UHFFFAOYSA-N
XLogP4.91
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.88
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(5-chlorothiophen-2-yl)ethanol?
The IUPAC name of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(5-chlorothiophen-2-yl)ethanol (CID 115785914) is 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(5-chlorothiophen-2-yl)ethanol.
What is the SMILES notation for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(5-chlorothiophen-2-yl)ethanol?
The canonical SMILES for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(5-chlorothiophen-2-yl)ethanol is OC(Cc1ccc(Cl)s1)C1CCC2CCCCC2C1.
What is the InChIKey of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(5-chlorothiophen-2-yl)ethanol?
The InChIKey is QIDHTDDHDGSLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClOS/c17-16-8-7-14(19-16)10-15(18)13-6-5-11-3-1-2-4-12(11)9-13/h7-8,11-13,15,18H,1-6,9-10H2.
What are the key properties of 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(5-chlorothiophen-2-yl)ethanol?
1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(5-chlorothiophen-2-yl)ethanol has a molecular weight of 298.88 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)-2-(5-chlorothiophen-2-yl)ethanol is sourced from PubChem (CID 115785914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).