(2S,4R)-4-(1,3-dithian-2-yl)pentan-2-ol

C9H18OS2 — CID 14585209

IUPAC(2S,4R)-4-(1,3-dithian-2-yl)pentan-2-ol
SMILESC[C@H](O)C[C@@H](C)C1SCCCS1
InChIInChI=1S/C9H18OS2/c1-7(6-8(2)10)9-11-4-3-5-12-9/h7-10H,3-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyNVUJOGIQBGJHDE-SFYZADRCSA-N
MW206.38 g/mol
LogP2.59
Rot. Bonds3

About (2S,4R)-4-(1,3-dithian-2-yl)pentan-2-ol

(2S,4R)-4-(1,3-dithian-2-yl)pentan-2-ol (PubChem CID 14585209) has the molecular formula C9H18OS2 and a molecular weight of 206.38 g/mol. Its IUPAC name is (2S,4R)-4-(1,3-dithian-2-yl)pentan-2-ol.

Molecular Properties

Compound Name(2S,4R)-4-(1,3-dithian-2-yl)pentan-2-ol
PubChem CID14585209
Molecular FormulaC9H18OS2
Molecular Weight206.38 g/mol
Exact Mass206.08
IUPAC Name(2S,4R)-4-(1,3-dithian-2-yl)pentan-2-ol
SMILESC[C@H](O)C[C@@H](C)C1SCCCS1
InChIInChI=1S/C9H18OS2/c1-7(6-8(2)10)9-11-4-3-5-12-9/h7-10H,3-6H2,1-2H3/t7-,8+/m1/s1
InChIKeyNVUJOGIQBGJHDE-SFYZADRCSA-N
XLogP2.59
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.38
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(1,3-dithian-2-yl)pentan-2-ol?
The IUPAC name of (2S,4R)-4-(1,3-dithian-2-yl)pentan-2-ol (CID 14585209) is (2S,4R)-4-(1,3-dithian-2-yl)pentan-2-ol.
What is the SMILES notation for (2S,4R)-4-(1,3-dithian-2-yl)pentan-2-ol?
The canonical SMILES for (2S,4R)-4-(1,3-dithian-2-yl)pentan-2-ol is C[C@H](O)C[C@@H](C)C1SCCCS1.
What is the InChIKey of (2S,4R)-4-(1,3-dithian-2-yl)pentan-2-ol?
The InChIKey is NVUJOGIQBGJHDE-SFYZADRCSA-N. The full InChI is InChI=1S/C9H18OS2/c1-7(6-8(2)10)9-11-4-3-5-12-9/h7-10H,3-6H2,1-2H3/t7-,8+/m1/s1.
What are the key properties of (2S,4R)-4-(1,3-dithian-2-yl)pentan-2-ol?
(2S,4R)-4-(1,3-dithian-2-yl)pentan-2-ol has a molecular weight of 206.38 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(1,3-dithian-2-yl)pentan-2-ol is sourced from PubChem (CID 14585209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).