4,4-dimethyl-3-[3-(oxolan-2-yl)propyl]thian-3-ol

C14H26O2S — CID 79955990

IUPAC4,4-dimethyl-3-[3-(oxolan-2-yl)propyl]thian-3-ol
SMILESCC1(C)CCSCC1(O)CCCC1CCCO1
InChIInChI=1S/C14H26O2S/c1-13(2)8-10-17-11-14(13,15)7-3-5-12-6-4-9-16-12/h12,15H,3-11H2,1-2H3
InChIKeyWFNLNBCYKINQJI-UHFFFAOYSA-N
MW258.43 g/mol
LogP3.23
Rot. Bonds4

About 4,4-dimethyl-3-[3-(oxolan-2-yl)propyl]thian-3-ol

4,4-dimethyl-3-[3-(oxolan-2-yl)propyl]thian-3-ol (PubChem CID 79955990) has the molecular formula C14H26O2S and a molecular weight of 258.43 g/mol. Its IUPAC name is 4,4-dimethyl-3-[3-(oxolan-2-yl)propyl]thian-3-ol.

Molecular Properties

Compound Name4,4-dimethyl-3-[3-(oxolan-2-yl)propyl]thian-3-ol
PubChem CID79955990
Molecular FormulaC14H26O2S
Molecular Weight258.43 g/mol
Exact Mass258.17
IUPAC Name4,4-dimethyl-3-[3-(oxolan-2-yl)propyl]thian-3-ol
SMILESCC1(C)CCSCC1(O)CCCC1CCCO1
InChIInChI=1S/C14H26O2S/c1-13(2)8-10-17-11-14(13,15)7-3-5-12-6-4-9-16-12/h12,15H,3-11H2,1-2H3
InChIKeyWFNLNBCYKINQJI-UHFFFAOYSA-N
XLogP3.23
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-dimethyl-1-[2-(oxolan-2-yl)ethyl]cyclohexan-1-ol
CID 79847009
4,4-dimethyl-1-[3-(oxolan-2-yl)propyl]cycloheptan-1-ol
CID 65167036
4-[3-(oxolan-2-yl)propyl]oxan-4-ol
CID 65162115
2,2-dimethyl-1-[3-(oxolan-2-yl)propyl]cyclohexan-1-amine
CID 79836963
3,3-dimethyl-1-[3-(oxolan-2-yl)propyl]cyclohexan-1-amine
CID 65167462
3-[3-(oxolan-2-yl)propyl]oxolan-3-ol
CID 65162171
1-(4-methylthiomorpholin-3-yl)-4-(oxolan-2-yl)butan-1-one
CID 103595383
3-ethoxy-1-[3-(oxolan-2-yl)propyl]cyclobutan-1-ol
CID 106823544
methyl 4,4-dimethyl-3-(oxolan-2-ylmethylamino)thiane-3-carboxylate
CID 79948917
2-[3-[1-(bromomethyl)cyclohexyl]propyl]oxolane
CID 66048020
3-[3-(oxolan-2-yl)propyl]pyrrolidin-3-ol
CID 65162228
1-[2-(oxolan-2-yl)ethyl]cyclopentan-1-ol
CID 65162273

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-[3-(oxolan-2-yl)propyl]thian-3-ol?
The IUPAC name of 4,4-dimethyl-3-[3-(oxolan-2-yl)propyl]thian-3-ol (CID 79955990) is 4,4-dimethyl-3-[3-(oxolan-2-yl)propyl]thian-3-ol.
What is the SMILES notation for 4,4-dimethyl-3-[3-(oxolan-2-yl)propyl]thian-3-ol?
The canonical SMILES for 4,4-dimethyl-3-[3-(oxolan-2-yl)propyl]thian-3-ol is CC1(C)CCSCC1(O)CCCC1CCCO1.
What is the InChIKey of 4,4-dimethyl-3-[3-(oxolan-2-yl)propyl]thian-3-ol?
The InChIKey is WFNLNBCYKINQJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26O2S/c1-13(2)8-10-17-11-14(13,15)7-3-5-12-6-4-9-16-12/h12,15H,3-11H2,1-2H3.
What are the key properties of 4,4-dimethyl-3-[3-(oxolan-2-yl)propyl]thian-3-ol?
4,4-dimethyl-3-[3-(oxolan-2-yl)propyl]thian-3-ol has a molecular weight of 258.43 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-[3-(oxolan-2-yl)propyl]thian-3-ol is sourced from PubChem (CID 79955990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).