2,3-dimethylpentane-2-thiol

C7H16S — CID 90985123

IUPAC2,3-dimethylpentane-2-thiol
SMILESCCC(C)C(C)(C)S
InChIInChI=1S/C7H16S/c1-5-6(2)7(3,4)8/h6,8H,5H2,1-4H3
InChIKeyFMRGKHNUPYSNJI-UHFFFAOYSA-N
MW132.27 g/mol
LogP2.74
Rot. Bonds2

About 2,3-dimethylpentane-2-thiol

2,3-dimethylpentane-2-thiol (PubChem CID 90985123) has the molecular formula C7H16S and a molecular weight of 132.27 g/mol. Its IUPAC name is 2,3-dimethylpentane-2-thiol.

Molecular Properties

Compound Name2,3-dimethylpentane-2-thiol
PubChem CID90985123
Molecular FormulaC7H16S
Molecular Weight132.27 g/mol
Exact Mass132.10
IUPAC Name2,3-dimethylpentane-2-thiol
SMILESCCC(C)C(C)(C)S
InChIInChI=1S/C7H16S/c1-5-6(2)7(3,4)8/h6,8H,5H2,1-4H3
InChIKeyFMRGKHNUPYSNJI-UHFFFAOYSA-N
XLogP2.74
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500132.27
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2,3-dimethylpentane-1-thiol
CID 123266767
2,3-dimethyltridecane-2-thiol
CID 175066611
(3S)-2,2-difluoro-3-methylpentane
CID 129370790
2,3,4-trimethylhexane-2,3-diol
CID 12714107
(3R,4R)-2,2,3,4-tetramethylhexan-3-ol
CID 170849873
2,3-dimethylpentan-2-yl(trimethyl)-λ4-sulfane
CID 146190296
3-fluoro-3,4-dimethylhexane
CID 153400772
3,3,4-trimethylhexane
CID 91202798
1-propan-2-ylsulfanylethane-1,1-dithiol
CID 141251524
3-ethyl-3,4-dimethylhexan-1-ol
CID 139931255
3,4-diethyl-4,5-dimethylheptane
CID 57491367
4-methyl-2-sulfanylhexane-3,3-diol
CID 88516020

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylpentane-2-thiol?
The IUPAC name of 2,3-dimethylpentane-2-thiol (CID 90985123) is 2,3-dimethylpentane-2-thiol.
What is the SMILES notation for 2,3-dimethylpentane-2-thiol?
The canonical SMILES for 2,3-dimethylpentane-2-thiol is CCC(C)C(C)(C)S.
What is the InChIKey of 2,3-dimethylpentane-2-thiol?
The InChIKey is FMRGKHNUPYSNJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16S/c1-5-6(2)7(3,4)8/h6,8H,5H2,1-4H3.
What are the key properties of 2,3-dimethylpentane-2-thiol?
2,3-dimethylpentane-2-thiol has a molecular weight of 132.27 g/mol, XLogP of 2.74, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylpentane-2-thiol is sourced from PubChem (CID 90985123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).