hexan-2-ylsulfanylformic acid

C7H14O2S — CID 139771478

IUPAChexan-2-ylsulfanylformic acid
SMILESCCCCC(C)SC(=O)O
InChIInChI=1S/C7H14O2S/c1-3-4-5-6(2)10-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
InChIKeyJQUIZJIJXUNWQN-UHFFFAOYSA-N
MW162.25 g/mol
LogP2.98
Rot. Bonds4

About hexan-2-ylsulfanylformic acid

hexan-2-ylsulfanylformic acid (PubChem CID 139771478) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is hexan-2-ylsulfanylformic acid.

Molecular Properties

Compound Namehexan-2-ylsulfanylformic acid
PubChem CID139771478
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Namehexan-2-ylsulfanylformic acid
SMILESCCCCC(C)SC(=O)O
InChIInChI=1S/C7H14O2S/c1-3-4-5-6(2)10-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
InChIKeyJQUIZJIJXUNWQN-UHFFFAOYSA-N
XLogP2.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

S-octan-2-yl prop-2-enethioate
CID 141082547
2-butan-2-ylsulfanylhexanoic acid
CID 20975706
2-butylpropanedioic acid;dihydrochloride
CID 87134690
bis(hexan-2-amine);oxalic acid
CID 175216358
calcium;hydride;2-methylhexanoic acid
CID 173227921
1-hydroxyhexan-3-ylsulfanylformic acid
CID 89465038
2-(methyldisulfanyl)hexane
CID 118070757
magnesium;2-butylpropanedioic acid;hydride
CID 174337936
acetic acid;nonan-5-ol
CID 53445479
CID 87702087
CID 87702087
hydrogen carbonate;bis(tetrabutylphosphanium)
CID 139200490
(2R)-2-hydroxyhexanoic acid
CID 6995511

Frequently Asked Questions

What is the IUPAC name of hexan-2-ylsulfanylformic acid?
The IUPAC name of hexan-2-ylsulfanylformic acid (CID 139771478) is hexan-2-ylsulfanylformic acid.
What is the SMILES notation for hexan-2-ylsulfanylformic acid?
The canonical SMILES for hexan-2-ylsulfanylformic acid is CCCCC(C)SC(=O)O.
What is the InChIKey of hexan-2-ylsulfanylformic acid?
The InChIKey is JQUIZJIJXUNWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-3-4-5-6(2)10-7(8)9/h6H,3-5H2,1-2H3,(H,8,9).
What are the key properties of hexan-2-ylsulfanylformic acid?
hexan-2-ylsulfanylformic acid has a molecular weight of 162.25 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for hexan-2-ylsulfanylformic acid is sourced from PubChem (CID 139771478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).