3-methyl-1-(4-methylphenyl)sulfanyloxy-6-methylsulfanylhex-5-yn-3-ol

C15H20O2S2 — CID 142478648

IUPAC3-methyl-1-(4-methylphenyl)sulfanyloxy-6-methylsulfanylhex-5-yn-3-ol
SMILESCSC#CCC(C)(O)CCOSc1ccc(C)cc1
InChIInChI=1S/C15H20O2S2/c1-13-5-7-14(8-6-13)19-17-11-10-15(2,16)9-4-12-18-3/h5-8,16H,9-11H2,1-3H3
InChIKeyNDHAGEPUQWBVEQ-UHFFFAOYSA-N
MW296.46 g/mol
LogP3.87
Rot. Bonds6

About 3-methyl-1-(4-methylphenyl)sulfanyloxy-6-methylsulfanylhex-5-yn-3-ol

3-methyl-1-(4-methylphenyl)sulfanyloxy-6-methylsulfanylhex-5-yn-3-ol (PubChem CID 142478648) has the molecular formula C15H20O2S2 and a molecular weight of 296.46 g/mol. Its IUPAC name is 3-methyl-1-(4-methylphenyl)sulfanyloxy-6-methylsulfanylhex-5-yn-3-ol.

Molecular Properties

Compound Name3-methyl-1-(4-methylphenyl)sulfanyloxy-6-methylsulfanylhex-5-yn-3-ol
PubChem CID142478648
Molecular FormulaC15H20O2S2
Molecular Weight296.46 g/mol
Exact Mass296.09
IUPAC Name3-methyl-1-(4-methylphenyl)sulfanyloxy-6-methylsulfanylhex-5-yn-3-ol
SMILESCSC#CCC(C)(O)CCOSc1ccc(C)cc1
InChIInChI=1S/C15H20O2S2/c1-13-5-7-14(8-6-13)19-17-11-10-15(2,16)9-4-12-18-3/h5-8,16H,9-11H2,1-3H3
InChIKeyNDHAGEPUQWBVEQ-UHFFFAOYSA-N
XLogP3.87
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-methyl-1-(4-methylphenyl)sulfanyloxy-6-methylsulfanylhex-5-yn-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-4-prop-2-ynoxysulfanylbenzene
CID 171799856
2-[2-(4-methylphenyl)sulfanyloxyethoxy]ethanol
CID 142608079
tert-butyl N-[2-methyl-5-(4-methylphenyl)sulfanyloxypentan-2-yl]carbamate
CID 170111031
1-(3,3-difluoropropoxysulfanyl)-4-methylbenzene
CID 163396766
1-methyl-4-pentadec-14-ynoxysulfanylbenzene
CID 162744447
1-methyl-4-[3-(4-methylphenyl)sulfanyloxyprop-1-ynoxysulfanyl]benzene
CID 175113707
3-[2-(4-methylphenyl)sulfanyloxyethyl]oxolane
CID 170053207
1-methyl-4-(3-methylsulfanylprop-2-ynoxy)benzene
CID 42638165
1-[6-(difluoromethoxy)hexoxysulfanyl]-4-methylbenzene;formic acid;2-methylpropan-2-amine
CID 169119296
3-[(4-methylphenyl)sulfanyloxymethyl]oxolane
CID 139316032
(4-methylphenyl)sulfanyl trifluoromethanesulfonate
CID 12963236
N-[2-[2-[2-[2-(4-methylphenyl)sulfanyloxyethoxy]ethoxy]ethoxy]ethyl]formamide
CID 142403236

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(4-methylphenyl)sulfanyloxy-6-methylsulfanylhex-5-yn-3-ol?
The IUPAC name of 3-methyl-1-(4-methylphenyl)sulfanyloxy-6-methylsulfanylhex-5-yn-3-ol (CID 142478648) is 3-methyl-1-(4-methylphenyl)sulfanyloxy-6-methylsulfanylhex-5-yn-3-ol.
What is the SMILES notation for 3-methyl-1-(4-methylphenyl)sulfanyloxy-6-methylsulfanylhex-5-yn-3-ol?
The canonical SMILES for 3-methyl-1-(4-methylphenyl)sulfanyloxy-6-methylsulfanylhex-5-yn-3-ol is CSC#CCC(C)(O)CCOSc1ccc(C)cc1.
What is the InChIKey of 3-methyl-1-(4-methylphenyl)sulfanyloxy-6-methylsulfanylhex-5-yn-3-ol?
The InChIKey is NDHAGEPUQWBVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O2S2/c1-13-5-7-14(8-6-13)19-17-11-10-15(2,16)9-4-12-18-3/h5-8,16H,9-11H2,1-3H3.
What are the key properties of 3-methyl-1-(4-methylphenyl)sulfanyloxy-6-methylsulfanylhex-5-yn-3-ol?
3-methyl-1-(4-methylphenyl)sulfanyloxy-6-methylsulfanylhex-5-yn-3-ol has a molecular weight of 296.46 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(4-methylphenyl)sulfanyloxy-6-methylsulfanylhex-5-yn-3-ol is sourced from PubChem (CID 142478648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).