2-methyl-3-(propan-2-yloxymethyl)thian-3-ol

C10H20O2S — CID 79951767

IUPAC2-methyl-3-(propan-2-yloxymethyl)thian-3-ol
SMILESCC(C)OCC1(O)CCCSC1C
InChIInChI=1S/C10H20O2S/c1-8(2)12-7-10(11)5-4-6-13-9(10)3/h8-9,11H,4-7H2,1-3H3
InChIKeyBSMRBQQEXVBIAS-UHFFFAOYSA-N
MW204.33 g/mol
LogP2.06
Rot. Bonds3

About 2-methyl-3-(propan-2-yloxymethyl)thian-3-ol

2-methyl-3-(propan-2-yloxymethyl)thian-3-ol (PubChem CID 79951767) has the molecular formula C10H20O2S and a molecular weight of 204.33 g/mol. Its IUPAC name is 2-methyl-3-(propan-2-yloxymethyl)thian-3-ol.

Molecular Properties

Compound Name2-methyl-3-(propan-2-yloxymethyl)thian-3-ol
PubChem CID79951767
Molecular FormulaC10H20O2S
Molecular Weight204.33 g/mol
Exact Mass204.12
IUPAC Name2-methyl-3-(propan-2-yloxymethyl)thian-3-ol
SMILESCC(C)OCC1(O)CCCSC1C
InChIInChI=1S/C10H20O2S/c1-8(2)12-7-10(11)5-4-6-13-9(10)3/h8-9,11H,4-7H2,1-3H3
InChIKeyBSMRBQQEXVBIAS-UHFFFAOYSA-N
XLogP2.06
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.33
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(propan-2-yloxymethyl)thian-3-ol?
The IUPAC name of 2-methyl-3-(propan-2-yloxymethyl)thian-3-ol (CID 79951767) is 2-methyl-3-(propan-2-yloxymethyl)thian-3-ol.
What is the SMILES notation for 2-methyl-3-(propan-2-yloxymethyl)thian-3-ol?
The canonical SMILES for 2-methyl-3-(propan-2-yloxymethyl)thian-3-ol is CC(C)OCC1(O)CCCSC1C.
What is the InChIKey of 2-methyl-3-(propan-2-yloxymethyl)thian-3-ol?
The InChIKey is BSMRBQQEXVBIAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20O2S/c1-8(2)12-7-10(11)5-4-6-13-9(10)3/h8-9,11H,4-7H2,1-3H3.
What are the key properties of 2-methyl-3-(propan-2-yloxymethyl)thian-3-ol?
2-methyl-3-(propan-2-yloxymethyl)thian-3-ol has a molecular weight of 204.33 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(propan-2-yloxymethyl)thian-3-ol is sourced from PubChem (CID 79951767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).