(3S)-3-(1,3-dithian-2-yl)butan-1-ol

C8H16OS2 — CID 641992

IUPAC(3S)-3-(1,3-dithian-2-yl)butan-1-ol
SMILESC[C@@H](CCO)C1SCCCS1
InChIInChI=1S/C8H16OS2/c1-7(3-4-9)8-10-5-2-6-11-8/h7-9H,2-6H2,1H3/t7-/m0/s1
InChIKeyZLFMJMFSWUHCLE-ZETCQYMHSA-N
MW192.35 g/mol
LogP2.20
Rot. Bonds3

About (3S)-3-(1,3-dithian-2-yl)butan-1-ol

(3S)-3-(1,3-dithian-2-yl)butan-1-ol (PubChem CID 641992) has the molecular formula C8H16OS2 and a molecular weight of 192.35 g/mol. Its IUPAC name is (3S)-3-(1,3-dithian-2-yl)butan-1-ol.

Molecular Properties

Compound Name(3S)-3-(1,3-dithian-2-yl)butan-1-ol
PubChem CID641992
Molecular FormulaC8H16OS2
Molecular Weight192.35 g/mol
Exact Mass192.06
IUPAC Name(3S)-3-(1,3-dithian-2-yl)butan-1-ol
SMILESC[C@@H](CCO)C1SCCCS1
InChIInChI=1S/C8H16OS2/c1-7(3-4-9)8-10-5-2-6-11-8/h7-9H,2-6H2,1H3/t7-/m0/s1
InChIKeyZLFMJMFSWUHCLE-ZETCQYMHSA-N
XLogP2.20
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(1,3-dithian-2-yl)-3-methylpentan-1-ol
CID 577073
butyl 4-(1,3-dithian-2-yl)pentanoate
CID 101486580
bis(1,3-dithian-2-yl)methanol
CID 15195213
tert-butyl-[(2S)-2-(1,3-dithian-2-yl)propoxy]-dimethylsilane
CID 11185456
(1S)-1-(1,3-dithian-2-yl)-3-methylbutan-1-amine
CID 130731467
1-(1,3-dithiolan-2-yl)-3-methylbutan-1-ol
CID 15535047
2-nonadecan-9-yl-1,3-dithiane
CID 134218690
3-(4-iminocyclohexyl)butan-1-ol
CID 163654556
3-(5-methyloxolan-2-yl)butan-1-ol
CID 130144173
2-(4-hydroxybutan-2-yl)cycloheptan-1-one
CID 130126460
tris(2-hydroxyethyl)-methylphosphanium
CID 14746820
(2S,4R)-4-(1,3-dithian-2-yl)-5-phenylpentan-2-ol
CID 59040211

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1,3-dithian-2-yl)butan-1-ol?
The IUPAC name of (3S)-3-(1,3-dithian-2-yl)butan-1-ol (CID 641992) is (3S)-3-(1,3-dithian-2-yl)butan-1-ol.
What is the SMILES notation for (3S)-3-(1,3-dithian-2-yl)butan-1-ol?
The canonical SMILES for (3S)-3-(1,3-dithian-2-yl)butan-1-ol is C[C@@H](CCO)C1SCCCS1.
What is the InChIKey of (3S)-3-(1,3-dithian-2-yl)butan-1-ol?
The InChIKey is ZLFMJMFSWUHCLE-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H16OS2/c1-7(3-4-9)8-10-5-2-6-11-8/h7-9H,2-6H2,1H3/t7-/m0/s1.
What are the key properties of (3S)-3-(1,3-dithian-2-yl)butan-1-ol?
(3S)-3-(1,3-dithian-2-yl)butan-1-ol has a molecular weight of 192.35 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1,3-dithian-2-yl)butan-1-ol is sourced from PubChem (CID 641992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).