(2S)-4-[2-(2-hydroxypropan-2-yl)-1,3-dithian-2-yl]butan-2-ol

C11H22O2S2 — CID 10922963

IUPAC(2S)-4-[2-(2-hydroxypropan-2-yl)-1,3-dithian-2-yl]butan-2-ol
SMILESC[C@H](O)CCC1(C(C)(C)O)SCCCS1
InChIInChI=1S/C11H22O2S2/c1-9(12)5-6-11(10(2,3)13)14-7-4-8-15-11/h9,12-13H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyUUVDEKOXWMDTHM-VIFPVBQESA-N
MW250.43 g/mol
LogP2.48
Rot. Bonds4

About (2S)-4-[2-(2-hydroxypropan-2-yl)-1,3-dithian-2-yl]butan-2-ol

(2S)-4-[2-(2-hydroxypropan-2-yl)-1,3-dithian-2-yl]butan-2-ol (PubChem CID 10922963) has the molecular formula C11H22O2S2 and a molecular weight of 250.43 g/mol. Its IUPAC name is (2S)-4-[2-(2-hydroxypropan-2-yl)-1,3-dithian-2-yl]butan-2-ol.

Molecular Properties

Compound Name(2S)-4-[2-(2-hydroxypropan-2-yl)-1,3-dithian-2-yl]butan-2-ol
PubChem CID10922963
Molecular FormulaC11H22O2S2
Molecular Weight250.43 g/mol
Exact Mass250.11
IUPAC Name(2S)-4-[2-(2-hydroxypropan-2-yl)-1,3-dithian-2-yl]butan-2-ol
SMILESC[C@H](O)CCC1(C(C)(C)O)SCCCS1
InChIInChI=1S/C11H22O2S2/c1-9(12)5-6-11(10(2,3)13)14-7-4-8-15-11/h9,12-13H,4-8H2,1-3H3/t9-/m0/s1
InChIKeyUUVDEKOXWMDTHM-VIFPVBQESA-N
XLogP2.48
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.43
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,5S)-6-(1,3-dithian-2-yl)-6-methylheptane-1,3,5-triol
CID 11974077
1,1'-[3-(Methylsulfanylmethyl)tetrahydro-2h-thiopyran-3,5-diyl]diethanol
CID 129750551
(2R)-1-[2-[(2R)-2-hydroxypropyl]-1,3-dithian-2-yl]propan-2-ol
CID 135069547
(3R,5R)-6-(1,3-dithian-2-yl)-4,4-dimethylhexane-1,3,5-triol
CID 10902016
(2R,3S)-2-(2-hydroxypropan-2-yl)thian-3-ol
CID 11008464
(2R,3S,4R,6R)-6-(1,3-dithian-2-yl)-2,4-dimethylheptane-1,3-diol
CID 44184855
1-(1,4-Dithian-2-yl)-5-methylhexan-1-ol
CID 83161548
5-Methyl-1-(3-methyl-1,4-dithian-2-yl)hexan-1-ol
CID 83161760
1-(3-Ethyl-1,4-dithian-2-yl)-5-methylhexan-1-ol
CID 83161863
4-(3-Hydroxy-3-methylbutyl)thiolan-3-ol
CID 83191345
6-(1,3-Dithian-2-yl)-2-methylhexan-3-ol
CID 101412038
1-(1,4-Dithian-2-yl)-4-methoxy-4-methylpentan-1-ol
CID 103035534

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-(2-hydroxypropan-2-yl)-1,3-dithian-2-yl]butan-2-ol?
The IUPAC name of (2S)-4-[2-(2-hydroxypropan-2-yl)-1,3-dithian-2-yl]butan-2-ol (CID 10922963) is (2S)-4-[2-(2-hydroxypropan-2-yl)-1,3-dithian-2-yl]butan-2-ol.
What is the SMILES notation for (2S)-4-[2-(2-hydroxypropan-2-yl)-1,3-dithian-2-yl]butan-2-ol?
The canonical SMILES for (2S)-4-[2-(2-hydroxypropan-2-yl)-1,3-dithian-2-yl]butan-2-ol is C[C@H](O)CCC1(C(C)(C)O)SCCCS1.
What is the InChIKey of (2S)-4-[2-(2-hydroxypropan-2-yl)-1,3-dithian-2-yl]butan-2-ol?
The InChIKey is UUVDEKOXWMDTHM-VIFPVBQESA-N. The full InChI is InChI=1S/C11H22O2S2/c1-9(12)5-6-11(10(2,3)13)14-7-4-8-15-11/h9,12-13H,4-8H2,1-3H3/t9-/m0/s1.
What are the key properties of (2S)-4-[2-(2-hydroxypropan-2-yl)-1,3-dithian-2-yl]butan-2-ol?
(2S)-4-[2-(2-hydroxypropan-2-yl)-1,3-dithian-2-yl]butan-2-ol has a molecular weight of 250.43 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-(2-hydroxypropan-2-yl)-1,3-dithian-2-yl]butan-2-ol is sourced from PubChem (CID 10922963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).