(2S)-2-methyl-3-(2-methyl-1,3-dithian-2-yl)propan-1-ol

C9H18OS2 — CID 12000580

IUPAC(2S)-2-methyl-3-(2-methyl-1,3-dithian-2-yl)propan-1-ol
SMILESC[C@H](CO)CC1(C)SCCCS1
InChIInChI=1S/C9H18OS2/c1-8(7-10)6-9(2)11-4-3-5-12-9/h8,10H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyQWFBFMKBMRGTJD-QMMMGPOBSA-N
MW206.38 g/mol
LogP2.59
Rot. Bonds3

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

(2S)-2-methyl-3-(2-methyl-1,3-dithian-2-yl)propan-1-ol (PubChem CID 12000580) has the molecular formula C9H18OS2 and a molecular weight of 206.38 g/mol. Its IUPAC name is (2S)-2-methyl-3-(2-methyl-1,3-dithian-2-yl)propan-1-ol.

Molecular Properties

Compound Name(2S)-2-methyl-3-(2-methyl-1,3-dithian-2-yl)propan-1-ol
PubChem CID12000580
Molecular FormulaC9H18OS2
Molecular Weight206.38 g/mol
Exact Mass206.08
IUPAC Name(2S)-2-methyl-3-(2-methyl-1,3-dithian-2-yl)propan-1-ol
SMILESC[C@H](CO)CC1(C)SCCCS1
InChIInChI=1S/C9H18OS2/c1-8(7-10)6-9(2)11-4-3-5-12-9/h8,10H,3-7H2,1-2H3/t8-/m0/s1
InChIKeyQWFBFMKBMRGTJD-QMMMGPOBSA-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)-2-methyl-3-(2-methyl-1,3-dithian-2-yl)propan-1-ol?
The IUPAC name of (2S)-2-methyl-3-(2-methyl-1,3-dithian-2-yl)propan-1-ol (CID 12000580) is (2S)-2-methyl-3-(2-methyl-1,3-dithian-2-yl)propan-1-ol.
What is the SMILES notation for (2S)-2-methyl-3-(2-methyl-1,3-dithian-2-yl)propan-1-ol?
The canonical SMILES for (2S)-2-methyl-3-(2-methyl-1,3-dithian-2-yl)propan-1-ol is C[C@H](CO)CC1(C)SCCCS1.
What is the InChIKey of (2S)-2-methyl-3-(2-methyl-1,3-dithian-2-yl)propan-1-ol?
The InChIKey is QWFBFMKBMRGTJD-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H18OS2/c1-8(7-10)6-9(2)11-4-3-5-12-9/h8,10H,3-7H2,1-2H3/t8-/m0/s1.
What are the key properties of (2S)-2-methyl-3-(2-methyl-1,3-dithian-2-yl)propan-1-ol?
(2S)-2-methyl-3-(2-methyl-1,3-dithian-2-yl)propan-1-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)-2-methyl-3-(2-methyl-1,3-dithian-2-yl)propan-1-ol is sourced from PubChem (CID 12000580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).