2-(2-methylfuran-3-yl)sulfanylcycloheptan-1-ol

C12H18O2S — CID 107780916

IUPAC2-(2-methylfuran-3-yl)sulfanylcycloheptan-1-ol
SMILESCc1occc1SC1CCCCCC1O
InChIInChI=1S/C12H18O2S/c1-9-11(7-8-14-9)15-12-6-4-2-3-5-10(12)13/h7-8,10,12-13H,2-6H2,1H3
InChIKeyBXRDZBJTUKWICM-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.37
Rot. Bonds2

About 2-(2-methylfuran-3-yl)sulfanylcycloheptan-1-ol

2-(2-methylfuran-3-yl)sulfanylcycloheptan-1-ol (PubChem CID 107780916) has the molecular formula C12H18O2S and a molecular weight of 226.34 g/mol. Its IUPAC name is 2-(2-methylfuran-3-yl)sulfanylcycloheptan-1-ol.

Molecular Properties

Compound Name2-(2-methylfuran-3-yl)sulfanylcycloheptan-1-ol
PubChem CID107780916
Molecular FormulaC12H18O2S
Molecular Weight226.34 g/mol
Exact Mass226.10
IUPAC Name2-(2-methylfuran-3-yl)sulfanylcycloheptan-1-ol
SMILESCc1occc1SC1CCCCCC1O
InChIInChI=1S/C12H18O2S/c1-9-11(7-8-14-9)15-12-6-4-2-3-5-10(12)13/h7-8,10,12-13H,2-6H2,1H3
InChIKeyBXRDZBJTUKWICM-UHFFFAOYSA-N
XLogP3.37
TPSA33.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylfuran-3-yl)sulfanylcycloheptan-1-ol?
The IUPAC name of 2-(2-methylfuran-3-yl)sulfanylcycloheptan-1-ol (CID 107780916) is 2-(2-methylfuran-3-yl)sulfanylcycloheptan-1-ol.
What is the SMILES notation for 2-(2-methylfuran-3-yl)sulfanylcycloheptan-1-ol?
The canonical SMILES for 2-(2-methylfuran-3-yl)sulfanylcycloheptan-1-ol is Cc1occc1SC1CCCCCC1O.
What is the InChIKey of 2-(2-methylfuran-3-yl)sulfanylcycloheptan-1-ol?
The InChIKey is BXRDZBJTUKWICM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2S/c1-9-11(7-8-14-9)15-12-6-4-2-3-5-10(12)13/h7-8,10,12-13H,2-6H2,1H3.
What are the key properties of 2-(2-methylfuran-3-yl)sulfanylcycloheptan-1-ol?
2-(2-methylfuran-3-yl)sulfanylcycloheptan-1-ol has a molecular weight of 226.34 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylfuran-3-yl)sulfanylcycloheptan-1-ol is sourced from PubChem (CID 107780916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).