3-methyl-2-(2-methylpropylsulfanyl)butane-2-thiol

C9H20S2 — CID 123759688

IUPAC3-methyl-2-(2-methylpropylsulfanyl)butane-2-thiol
SMILESCC(C)CSC(C)(S)C(C)C
InChIInChI=1S/C9H20S2/c1-7(2)6-11-9(5,10)8(3)4/h7-8,10H,6H2,1-5H3
InChIKeyZUBKTUJRHYKQAY-UHFFFAOYSA-N
MW192.39 g/mol
LogP3.68
Rot. Bonds4

About 3-methyl-2-(2-methylpropylsulfanyl)butane-2-thiol

3-methyl-2-(2-methylpropylsulfanyl)butane-2-thiol (PubChem CID 123759688) has the molecular formula C9H20S2 and a molecular weight of 192.39 g/mol. Its IUPAC name is 3-methyl-2-(2-methylpropylsulfanyl)butane-2-thiol.

Molecular Properties

Compound Name3-methyl-2-(2-methylpropylsulfanyl)butane-2-thiol
PubChem CID123759688
Molecular FormulaC9H20S2
Molecular Weight192.39 g/mol
Exact Mass192.10
IUPAC Name3-methyl-2-(2-methylpropylsulfanyl)butane-2-thiol
SMILESCC(C)CSC(C)(S)C(C)C
InChIInChI=1S/C9H20S2/c1-7(2)6-11-9(5,10)8(3)4/h7-8,10H,6H2,1-5H3
InChIKeyZUBKTUJRHYKQAY-UHFFFAOYSA-N
XLogP3.68
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.39
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methylpropane-1-thiol;2-methylpropane-2-thiol;sulfane
CID 174913828
ethyl 2-methyl-2-(2-methylpropylsulfanyl)propanoate
CID 116853881
2,6,6,7-tetramethyloctane-2-thiol
CID 166829335
2-ethyl-2-(2-methylpropylsulfanyl)butanoic acid
CID 61344207
2,2-dimethyl-4-(2-methylpropylsulfanyl)butanenitrile
CID 65257083
2,4-dimethyl-2-(2-methylpropyldisulfanyl)pentane
CID 140965712
CID 12607553
CID 12607553
4-methylpentane-2,2,3,3-tetrathiol
CID 135254377
2,3-dimethylbutan-2-ylazanium
CID 19594176
(2S)-1-tert-butylsulfanyl-2,4-dimethylpentan-2-amine
CID 58815164
2-methyl-3-(3-methylpentan-3-ylsulfanyl)pentane-3-thiol
CID 173297308
2-(2-methylpropylsulfanyl)ethylcyclopropane
CID 130718776

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(2-methylpropylsulfanyl)butane-2-thiol?
The IUPAC name of 3-methyl-2-(2-methylpropylsulfanyl)butane-2-thiol (CID 123759688) is 3-methyl-2-(2-methylpropylsulfanyl)butane-2-thiol.
What is the SMILES notation for 3-methyl-2-(2-methylpropylsulfanyl)butane-2-thiol?
The canonical SMILES for 3-methyl-2-(2-methylpropylsulfanyl)butane-2-thiol is CC(C)CSC(C)(S)C(C)C.
What is the InChIKey of 3-methyl-2-(2-methylpropylsulfanyl)butane-2-thiol?
The InChIKey is ZUBKTUJRHYKQAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20S2/c1-7(2)6-11-9(5,10)8(3)4/h7-8,10H,6H2,1-5H3.
What are the key properties of 3-methyl-2-(2-methylpropylsulfanyl)butane-2-thiol?
3-methyl-2-(2-methylpropylsulfanyl)butane-2-thiol has a molecular weight of 192.39 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(2-methylpropylsulfanyl)butane-2-thiol is sourced from PubChem (CID 123759688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).