(1S)-2,2-dimethyl-1-(1,4-oxathian-2-yloxy)butan-1-ol

C10H20O3S — CID 170190843

IUPAC(1S)-2,2-dimethyl-1-(1,4-oxathian-2-yloxy)butan-1-ol
SMILESCCC(C)(C)[C@@H](O)OC1CSCCO1
InChIInChI=1S/C10H20O3S/c1-4-10(2,3)9(11)13-8-7-14-6-5-12-8/h8-9,11H,4-7H2,1-3H3/t8?,9-/m0/s1
InChIKeyCPCOJFQWTUWPMA-GKAPJAKFSA-N
MW220.33 g/mol
LogP1.85
Rot. Bonds4

About (1S)-2,2-dimethyl-1-(1,4-oxathian-2-yloxy)butan-1-ol

(1S)-2,2-dimethyl-1-(1,4-oxathian-2-yloxy)butan-1-ol (PubChem CID 170190843) has the molecular formula C10H20O3S and a molecular weight of 220.33 g/mol. Its IUPAC name is (1S)-2,2-dimethyl-1-(1,4-oxathian-2-yloxy)butan-1-ol.

Molecular Properties

Compound Name(1S)-2,2-dimethyl-1-(1,4-oxathian-2-yloxy)butan-1-ol
PubChem CID170190843
Molecular FormulaC10H20O3S
Molecular Weight220.33 g/mol
Exact Mass220.11
IUPAC Name(1S)-2,2-dimethyl-1-(1,4-oxathian-2-yloxy)butan-1-ol
SMILESCCC(C)(C)[C@@H](O)OC1CSCCO1
InChIInChI=1S/C10H20O3S/c1-4-10(2,3)9(11)13-8-7-14-6-5-12-8/h8-9,11H,4-7H2,1-3H3/t8?,9-/m0/s1
InChIKeyCPCOJFQWTUWPMA-GKAPJAKFSA-N
XLogP1.85
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.33
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S)-2,2-dimethyl-1-(1,4-oxathian-2-yloxy)butan-1-ol?
The IUPAC name of (1S)-2,2-dimethyl-1-(1,4-oxathian-2-yloxy)butan-1-ol (CID 170190843) is (1S)-2,2-dimethyl-1-(1,4-oxathian-2-yloxy)butan-1-ol.
What is the SMILES notation for (1S)-2,2-dimethyl-1-(1,4-oxathian-2-yloxy)butan-1-ol?
The canonical SMILES for (1S)-2,2-dimethyl-1-(1,4-oxathian-2-yloxy)butan-1-ol is CCC(C)(C)[C@@H](O)OC1CSCCO1.
What is the InChIKey of (1S)-2,2-dimethyl-1-(1,4-oxathian-2-yloxy)butan-1-ol?
The InChIKey is CPCOJFQWTUWPMA-GKAPJAKFSA-N. The full InChI is InChI=1S/C10H20O3S/c1-4-10(2,3)9(11)13-8-7-14-6-5-12-8/h8-9,11H,4-7H2,1-3H3/t8?,9-/m0/s1.
What are the key properties of (1S)-2,2-dimethyl-1-(1,4-oxathian-2-yloxy)butan-1-ol?
(1S)-2,2-dimethyl-1-(1,4-oxathian-2-yloxy)butan-1-ol has a molecular weight of 220.33 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2,2-dimethyl-1-(1,4-oxathian-2-yloxy)butan-1-ol is sourced from PubChem (CID 170190843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).