4-methyl-3-phosphonatohexane-3-thiol

C7H15O3PS-2 — CID 22288128

IUPAC4-methyl-3-phosphonatohexane-3-thiol
SMILESCCC(C)C(S)(CC)P(=O)([O-])[O-]
InChIInChI=1S/C7H17O3PS/c1-4-6(3)7(12,5-2)11(8,9)10/h6,12H,4-5H2,1-3H3,(H2,8,9,10)/p-2
InChIKeyVZBJAVXCPUUMTM-UHFFFAOYSA-L
MW210.23 g/mol
LogP0.98
Rot. Bonds4

About 4-methyl-3-phosphonatohexane-3-thiol

4-methyl-3-phosphonatohexane-3-thiol (PubChem CID 22288128) has the molecular formula C7H15O3PS-2 and a molecular weight of 210.23 g/mol. Its IUPAC name is 4-methyl-3-phosphonatohexane-3-thiol.

Molecular Properties

Compound Name4-methyl-3-phosphonatohexane-3-thiol
PubChem CID22288128
Molecular FormulaC7H15O3PS-2
Molecular Weight210.23 g/mol
Exact Mass210.05
IUPAC Name4-methyl-3-phosphonatohexane-3-thiol
SMILESCCC(C)C(S)(CC)P(=O)([O-])[O-]
InChIInChI=1S/C7H17O3PS/c1-4-6(3)7(12,5-2)11(8,9)10/h6,12H,4-5H2,1-3H3,(H2,8,9,10)/p-2
InChIKeyVZBJAVXCPUUMTM-UHFFFAOYSA-L
XLogP0.98
TPSA63.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethylpentane-2-thiol
CID 90985123
2-ethyl-2,3-dimethylpentane-1-thiol
CID 123266767
(2-methyl-1,3-diphosphonopentan-3-yl)phosphonic acid
CID 130302814
3-(chloromethyl)pentan-3-yl-dioxido-oxo-λ5-phosphane
CID 91873465
dioxido-oxo-(3-trimethylsilylpentan-3-yl)-λ5-phosphane
CID 91872673
2-butan-2-yl-2-ethylpropanedial
CID 173414465
3-ethyl-3-iodo-4-methylhexane
CID 87966259
(2S,3R)-2-amino-2-hydroxy-3-methylpentanoic acid
CID 91314303
(2S)-2-amino-2-hydroxy-3-methylpentanoic acid
CID 143658078
dipotassium;butan-2-yl phosphate
CID 21353345
3-fluoro-3,4-dimethylhexane
CID 153400772
(3-cyano-4-methylhexan-3-yl) dihydrogen phosphate
CID 19856215

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-phosphonatohexane-3-thiol?
The IUPAC name of 4-methyl-3-phosphonatohexane-3-thiol (CID 22288128) is 4-methyl-3-phosphonatohexane-3-thiol.
What is the SMILES notation for 4-methyl-3-phosphonatohexane-3-thiol?
The canonical SMILES for 4-methyl-3-phosphonatohexane-3-thiol is CCC(C)C(S)(CC)P(=O)([O-])[O-].
What is the InChIKey of 4-methyl-3-phosphonatohexane-3-thiol?
The InChIKey is VZBJAVXCPUUMTM-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H17O3PS/c1-4-6(3)7(12,5-2)11(8,9)10/h6,12H,4-5H2,1-3H3,(H2,8,9,10)/p-2.
What are the key properties of 4-methyl-3-phosphonatohexane-3-thiol?
4-methyl-3-phosphonatohexane-3-thiol has a molecular weight of 210.23 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-phosphonatohexane-3-thiol is sourced from PubChem (CID 22288128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).