3-[(2-ethyl-2-hydroxybutyl)sulfinylmethyl]pentan-3-ol

C12H26O3S — CID 86090907

IUPAC3-[(2-ethyl-2-hydroxybutyl)sulfinylmethyl]pentan-3-ol
SMILESCCC(O)(CC)CS(=O)CC(O)(CC)CC
InChIInChI=1S/C12H26O3S/c1-5-11(13,6-2)9-16(15)10-12(14,7-3)8-4/h13-14H,5-10H2,1-4H3
InChIKeyRTUVYUZISNKWRQ-UHFFFAOYSA-N
MW250.40 g/mol
LogP1.84
Rot. Bonds8

About 3-[(2-ethyl-2-hydroxybutyl)sulfinylmethyl]pentan-3-ol

3-[(2-ethyl-2-hydroxybutyl)sulfinylmethyl]pentan-3-ol (PubChem CID 86090907) has the molecular formula C12H26O3S and a molecular weight of 250.40 g/mol. Its IUPAC name is 3-[(2-ethyl-2-hydroxybutyl)sulfinylmethyl]pentan-3-ol.

Molecular Properties

Compound Name3-[(2-ethyl-2-hydroxybutyl)sulfinylmethyl]pentan-3-ol
PubChem CID86090907
Molecular FormulaC12H26O3S
Molecular Weight250.40 g/mol
Exact Mass250.16
IUPAC Name3-[(2-ethyl-2-hydroxybutyl)sulfinylmethyl]pentan-3-ol
SMILESCCC(O)(CC)CS(=O)CC(O)(CC)CC
InChIInChI=1S/C12H26O3S/c1-5-11(13,6-2)9-16(15)10-12(14,7-3)8-4/h13-14H,5-10H2,1-4H3
InChIKeyRTUVYUZISNKWRQ-UHFFFAOYSA-N
XLogP1.84
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.40
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-2-hydroxybutyl)sulfinylmethyl]pentan-3-ol?
The IUPAC name of 3-[(2-ethyl-2-hydroxybutyl)sulfinylmethyl]pentan-3-ol (CID 86090907) is 3-[(2-ethyl-2-hydroxybutyl)sulfinylmethyl]pentan-3-ol.
What is the SMILES notation for 3-[(2-ethyl-2-hydroxybutyl)sulfinylmethyl]pentan-3-ol?
The canonical SMILES for 3-[(2-ethyl-2-hydroxybutyl)sulfinylmethyl]pentan-3-ol is CCC(O)(CC)CS(=O)CC(O)(CC)CC.
What is the InChIKey of 3-[(2-ethyl-2-hydroxybutyl)sulfinylmethyl]pentan-3-ol?
The InChIKey is RTUVYUZISNKWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26O3S/c1-5-11(13,6-2)9-16(15)10-12(14,7-3)8-4/h13-14H,5-10H2,1-4H3.
What are the key properties of 3-[(2-ethyl-2-hydroxybutyl)sulfinylmethyl]pentan-3-ol?
3-[(2-ethyl-2-hydroxybutyl)sulfinylmethyl]pentan-3-ol has a molecular weight of 250.40 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-2-hydroxybutyl)sulfinylmethyl]pentan-3-ol is sourced from PubChem (CID 86090907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).