methyl (2R,3R,4S)-4-cyclohexyl-3-hydroxy-2-methylpentanedithioate

C13H24OS2 — CID 14383835

IUPACmethyl (2R,3R,4S)-4-cyclohexyl-3-hydroxy-2-methylpentanedithioate
SMILESCSC(=S)[C@H](C)[C@H](O)[C@@H](C)C1CCCCC1
InChIInChI=1S/C13H24OS2/c1-9(11-7-5-4-6-8-11)12(14)10(2)13(15)16-3/h9-12,14H,4-8H2,1-3H3/t9-,10+,12+/m0/s1
InChIKeyBLJIIVBYGHCVJB-HOSYDEDBSA-N
MW260.47 g/mol
LogP3.89
Rot. Bonds4

About methyl (2R,3R,4S)-4-cyclohexyl-3-hydroxy-2-methylpentanedithioate

methyl (2R,3R,4S)-4-cyclohexyl-3-hydroxy-2-methylpentanedithioate (PubChem CID 14383835) has the molecular formula C13H24OS2 and a molecular weight of 260.47 g/mol. Its IUPAC name is methyl (2R,3R,4S)-4-cyclohexyl-3-hydroxy-2-methylpentanedithioate.

Molecular Properties

Compound Namemethyl (2R,3R,4S)-4-cyclohexyl-3-hydroxy-2-methylpentanedithioate
PubChem CID14383835
Molecular FormulaC13H24OS2
Molecular Weight260.47 g/mol
Exact Mass260.13
IUPAC Namemethyl (2R,3R,4S)-4-cyclohexyl-3-hydroxy-2-methylpentanedithioate
SMILESCSC(=S)[C@H](C)[C@H](O)[C@@H](C)C1CCCCC1
InChIInChI=1S/C13H24OS2/c1-9(11-7-5-4-6-8-11)12(14)10(2)13(15)16-3/h9-12,14H,4-8H2,1-3H3/t9-,10+,12+/m0/s1
InChIKeyBLJIIVBYGHCVJB-HOSYDEDBSA-N
XLogP3.89
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.47
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-(Methylthiomethyl)cyclohexan-1-ol
CID 126972050
2,6-Bis(methylthiomethyl)cyclohexan-1-ol
CID 129773590
1-Cyclohexyl-2,2,2-tris(methylsulfanyl)ethanol
CID 10978417
Bljiivbyghcvjb-jbldhepksa-
CID 21725923
methyl (3R,4R)-4-cyclohexyl-3-hydroxypentanedithioate
CID 21727024
prop-2-enyl (3R,4R)-4-cyclohexyl-3-hydroxypentanedithioate
CID 21727027
7-Methylthio-3,7-dimethyloctan-1-ol
CID 21549353
1-Cyclohexyl-3-ethylsulfanylpropan-2-ol
CID 21710567
1-Butylsulfanyl-3-cyclohexylpropan-2-ol
CID 22014258
(S)-3-Cyclohexyl-1-ethylthiopropan-2-ol
CID 59948695
(s)-1-Butylthio-3-cyclohexylpropan-2-ol
CID 59949249
4-(4-Methylsulfanylcyclohexyl)cyclohexan-1-ol
CID 68243662

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R,4S)-4-cyclohexyl-3-hydroxy-2-methylpentanedithioate?
The IUPAC name of methyl (2R,3R,4S)-4-cyclohexyl-3-hydroxy-2-methylpentanedithioate (CID 14383835) is methyl (2R,3R,4S)-4-cyclohexyl-3-hydroxy-2-methylpentanedithioate.
What is the SMILES notation for methyl (2R,3R,4S)-4-cyclohexyl-3-hydroxy-2-methylpentanedithioate?
The canonical SMILES for methyl (2R,3R,4S)-4-cyclohexyl-3-hydroxy-2-methylpentanedithioate is CSC(=S)[C@H](C)[C@H](O)[C@@H](C)C1CCCCC1.
What is the InChIKey of methyl (2R,3R,4S)-4-cyclohexyl-3-hydroxy-2-methylpentanedithioate?
The InChIKey is BLJIIVBYGHCVJB-HOSYDEDBSA-N. The full InChI is InChI=1S/C13H24OS2/c1-9(11-7-5-4-6-8-11)12(14)10(2)13(15)16-3/h9-12,14H,4-8H2,1-3H3/t9-,10+,12+/m0/s1.
What are the key properties of methyl (2R,3R,4S)-4-cyclohexyl-3-hydroxy-2-methylpentanedithioate?
methyl (2R,3R,4S)-4-cyclohexyl-3-hydroxy-2-methylpentanedithioate has a molecular weight of 260.47 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R,4S)-4-cyclohexyl-3-hydroxy-2-methylpentanedithioate is sourced from PubChem (CID 14383835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).