2-methyl-2-propylsulfanylpentanethioic S-acid

C9H18OS2 — CID 88778175

IUPAC2-methyl-2-propylsulfanylpentanethioic S-acid
SMILESCCCSC(C)(CCC)C(=O)S
InChIInChI=1S/C9H18OS2/c1-4-6-9(3,8(10)11)12-7-5-2/h4-7H2,1-3H3,(H,10,11)
InChIKeyZYSXSPNNTJWOTF-UHFFFAOYSA-N
MW206.38 g/mol
LogP3.14
Rot. Bonds6

About 2-methyl-2-propylsulfanylpentanethioic S-acid

2-methyl-2-propylsulfanylpentanethioic S-acid (PubChem CID 88778175) has the molecular formula C9H18OS2 and a molecular weight of 206.38 g/mol. Its IUPAC name is 2-methyl-2-propylsulfanylpentanethioic S-acid.

Molecular Properties

Compound Name2-methyl-2-propylsulfanylpentanethioic S-acid
PubChem CID88778175
Molecular FormulaC9H18OS2
Molecular Weight206.38 g/mol
Exact Mass206.08
IUPAC Name2-methyl-2-propylsulfanylpentanethioic S-acid
SMILESCCCSC(C)(CCC)C(=O)S
InChIInChI=1S/C9H18OS2/c1-4-6-9(3,8(10)11)12-7-5-2/h4-7H2,1-3H3,(H,10,11)
InChIKeyZYSXSPNNTJWOTF-UHFFFAOYSA-N
XLogP3.14
TPSA17.07 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4,6-diiodo-4,6-dimethylnonan-5-one
CID 151670843
2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]pentanoic acid
CID 116616869
2-ethylsulfanyl-2-methylhexanoic acid
CID 167523833
2-methyl-2-propylsulfanylpropan-1-ol
CID 116852243
1-propylsulfanylpropane-1,1,2,2-tetrol
CID 54159409
2-methyl-2-propylsulfanyloctan-4-one
CID 88902576
2-(2-hydroxyethylsulfanyl)-2-methyloctanoic acid
CID 114992036
2-hexyl-2-hydroxyoctanethioic S-acid
CID 88618272
3-methyl-3-propylsulfanylbutanamide
CID 134505082
(2S)-2-hexyl-2-methyldecanethioic S-acid
CID 54063202
2-hydroxy-2,2-bis(propylsulfanyl)acetic acid
CID 174776322
2-butan-2-ylsulfanyl-2-methylpentanoic acid
CID 114987883

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-propylsulfanylpentanethioic S-acid?
The IUPAC name of 2-methyl-2-propylsulfanylpentanethioic S-acid (CID 88778175) is 2-methyl-2-propylsulfanylpentanethioic S-acid.
What is the SMILES notation for 2-methyl-2-propylsulfanylpentanethioic S-acid?
The canonical SMILES for 2-methyl-2-propylsulfanylpentanethioic S-acid is CCCSC(C)(CCC)C(=O)S.
What is the InChIKey of 2-methyl-2-propylsulfanylpentanethioic S-acid?
The InChIKey is ZYSXSPNNTJWOTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18OS2/c1-4-6-9(3,8(10)11)12-7-5-2/h4-7H2,1-3H3,(H,10,11).
What are the key properties of 2-methyl-2-propylsulfanylpentanethioic S-acid?
2-methyl-2-propylsulfanylpentanethioic S-acid has a molecular weight of 206.38 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-propylsulfanylpentanethioic S-acid is sourced from PubChem (CID 88778175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).