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

C15H22OS2 — CID 102072661

IUPAC(3R,4S)-4-(1,3-dithian-2-yl)-1-phenylpentan-3-ol
SMILESC[C@H](C1SCCCS1)[C@H](O)CCc1ccccc1
InChIInChI=1S/C15H22OS2/c1-12(15-17-10-5-11-18-15)14(16)9-8-13-6-3-2-4-7-13/h2-4,6-7,12,14-16H,5,8-11H2,1H3/t12-,14+/m0/s1
InChIKeyJUVPBMJNVQYTMU-GXTWGEPZSA-N
MW282.47 g/mol
LogP3.81
Rot. Bonds5

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

(3R,4S)-4-(1,3-dithian-2-yl)-1-phenylpentan-3-ol (PubChem CID 102072661) has the molecular formula C15H22OS2 and a molecular weight of 282.47 g/mol. Its IUPAC name is (3R,4S)-4-(1,3-dithian-2-yl)-1-phenylpentan-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-(1,3-dithian-2-yl)-1-phenylpentan-3-ol
PubChem CID102072661
Molecular FormulaC15H22OS2
Molecular Weight282.47 g/mol
Exact Mass282.11
IUPAC Name(3R,4S)-4-(1,3-dithian-2-yl)-1-phenylpentan-3-ol
SMILESC[C@H](C1SCCCS1)[C@H](O)CCc1ccccc1
InChIInChI=1S/C15H22OS2/c1-12(15-17-10-5-11-18-15)14(16)9-8-13-6-3-2-4-7-13/h2-4,6-7,12,14-16H,5,8-11H2,1H3/t12-,14+/m0/s1
InChIKeyJUVPBMJNVQYTMU-GXTWGEPZSA-N
XLogP3.81
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.47
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(1,3-dithian-2-yl)-1-phenylpentan-3-ol?
The IUPAC name of (3R,4S)-4-(1,3-dithian-2-yl)-1-phenylpentan-3-ol (CID 102072661) is (3R,4S)-4-(1,3-dithian-2-yl)-1-phenylpentan-3-ol.
What is the SMILES notation for (3R,4S)-4-(1,3-dithian-2-yl)-1-phenylpentan-3-ol?
The canonical SMILES for (3R,4S)-4-(1,3-dithian-2-yl)-1-phenylpentan-3-ol is C[C@H](C1SCCCS1)[C@H](O)CCc1ccccc1.
What is the InChIKey of (3R,4S)-4-(1,3-dithian-2-yl)-1-phenylpentan-3-ol?
The InChIKey is JUVPBMJNVQYTMU-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H22OS2/c1-12(15-17-10-5-11-18-15)14(16)9-8-13-6-3-2-4-7-13/h2-4,6-7,12,14-16H,5,8-11H2,1H3/t12-,14+/m0/s1.
What are the key properties of (3R,4S)-4-(1,3-dithian-2-yl)-1-phenylpentan-3-ol?
(3R,4S)-4-(1,3-dithian-2-yl)-1-phenylpentan-3-ol has a molecular weight of 282.47 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(1,3-dithian-2-yl)-1-phenylpentan-3-ol is sourced from PubChem (CID 102072661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).