(2R,3S,4S)-4-(1,3-dithian-2-yl)-2-methylpentane-1,3-diol

C10H20O2S2 — CID 11736515

IUPAC(2R,3S,4S)-4-(1,3-dithian-2-yl)-2-methylpentane-1,3-diol
SMILESC[C@H](CO)[C@H](O)[C@H](C)C1SCCCS1
InChIInChI=1S/C10H20O2S2/c1-7(6-11)9(12)8(2)10-13-4-3-5-14-10/h7-12H,3-6H2,1-2H3/t7-,8+,9+/m1/s1
InChIKeyLDHWPIKFBCVRLA-VGMNWLOBSA-N
MW236.40 g/mol
LogP1.81
Rot. Bonds4

About (2R,3S,4S)-4-(1,3-dithian-2-yl)-2-methylpentane-1,3-diol

(2R,3S,4S)-4-(1,3-dithian-2-yl)-2-methylpentane-1,3-diol (PubChem CID 11736515) has the molecular formula C10H20O2S2 and a molecular weight of 236.40 g/mol. Its IUPAC name is (2R,3S,4S)-4-(1,3-dithian-2-yl)-2-methylpentane-1,3-diol.

Molecular Properties

Compound Name(2R,3S,4S)-4-(1,3-dithian-2-yl)-2-methylpentane-1,3-diol
PubChem CID11736515
Molecular FormulaC10H20O2S2
Molecular Weight236.40 g/mol
Exact Mass236.09
IUPAC Name(2R,3S,4S)-4-(1,3-dithian-2-yl)-2-methylpentane-1,3-diol
SMILESC[C@H](CO)[C@H](O)[C@H](C)C1SCCCS1
InChIInChI=1S/C10H20O2S2/c1-7(6-11)9(12)8(2)10-13-4-3-5-14-10/h7-12H,3-6H2,1-2H3/t7-,8+,9+/m1/s1
InChIKeyLDHWPIKFBCVRLA-VGMNWLOBSA-N
XLogP1.81
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-4-(1,3-dithian-2-yl)-2-methylpentane-1,3-diol?
The IUPAC name of (2R,3S,4S)-4-(1,3-dithian-2-yl)-2-methylpentane-1,3-diol (CID 11736515) is (2R,3S,4S)-4-(1,3-dithian-2-yl)-2-methylpentane-1,3-diol.
What is the SMILES notation for (2R,3S,4S)-4-(1,3-dithian-2-yl)-2-methylpentane-1,3-diol?
The canonical SMILES for (2R,3S,4S)-4-(1,3-dithian-2-yl)-2-methylpentane-1,3-diol is C[C@H](CO)[C@H](O)[C@H](C)C1SCCCS1.
What is the InChIKey of (2R,3S,4S)-4-(1,3-dithian-2-yl)-2-methylpentane-1,3-diol?
The InChIKey is LDHWPIKFBCVRLA-VGMNWLOBSA-N. The full InChI is InChI=1S/C10H20O2S2/c1-7(6-11)9(12)8(2)10-13-4-3-5-14-10/h7-12H,3-6H2,1-2H3/t7-,8+,9+/m1/s1.
What are the key properties of (2R,3S,4S)-4-(1,3-dithian-2-yl)-2-methylpentane-1,3-diol?
(2R,3S,4S)-4-(1,3-dithian-2-yl)-2-methylpentane-1,3-diol has a molecular weight of 236.40 g/mol, XLogP of 1.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-4-(1,3-dithian-2-yl)-2-methylpentane-1,3-diol is sourced from PubChem (CID 11736515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).