(9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonan-9-yl)methanol

C8H14O3S — CID 21276502

IUPAC(9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonan-9-yl)methanol
SMILESCC1(CO)CSCC12OCCO2
InChIInChI=1S/C8H14O3S/c1-7(4-9)5-12-6-8(7)10-2-3-11-8/h9H,2-6H2,1H3
InChIKeyTWXSLPYBMNKVNJ-UHFFFAOYSA-N
MW190.26 g/mol
LogP0.47
Rot. Bonds1

About (9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonan-9-yl)methanol

(9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonan-9-yl)methanol (PubChem CID 21276502) has the molecular formula C8H14O3S and a molecular weight of 190.26 g/mol. Its IUPAC name is (9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonan-9-yl)methanol.

Molecular Properties

Compound Name(9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonan-9-yl)methanol
PubChem CID21276502
Molecular FormulaC8H14O3S
Molecular Weight190.26 g/mol
Exact Mass190.07
IUPAC Name(9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonan-9-yl)methanol
SMILESCC1(CO)CSCC12OCCO2
InChIInChI=1S/C8H14O3S/c1-7(4-9)5-12-6-8(7)10-2-3-11-8/h9H,2-6H2,1H3
InChIKeyTWXSLPYBMNKVNJ-UHFFFAOYSA-N
XLogP0.47
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.26
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonan-9-yl)methanol?
The IUPAC name of (9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonan-9-yl)methanol (CID 21276502) is (9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonan-9-yl)methanol.
What is the SMILES notation for (9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonan-9-yl)methanol?
The canonical SMILES for (9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonan-9-yl)methanol is CC1(CO)CSCC12OCCO2.
What is the InChIKey of (9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonan-9-yl)methanol?
The InChIKey is TWXSLPYBMNKVNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S/c1-7(4-9)5-12-6-8(7)10-2-3-11-8/h9H,2-6H2,1H3.
What are the key properties of (9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonan-9-yl)methanol?
(9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonan-9-yl)methanol has a molecular weight of 190.26 g/mol, XLogP of 0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-1,4-dioxa-7-thiaspiro[4.4]nonan-9-yl)methanol is sourced from PubChem (CID 21276502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).