heptan-2-yloxymethanethioic S-acid

C8H16O2S — CID 174407219

IUPACheptan-2-yloxymethanethioic S-acid
SMILESCCCCCC(C)OC(=O)S
InChIInChI=1S/C8H16O2S/c1-3-4-5-6-7(2)10-8(9)11/h7H,3-6H2,1-2H3,(H,9,11)
InChIKeyARVOPDVSKCSGIK-UHFFFAOYSA-N
MW176.28 g/mol
LogP3.02
Rot. Bonds5

About heptan-2-yloxymethanethioic S-acid

heptan-2-yloxymethanethioic S-acid (PubChem CID 174407219) has the molecular formula C8H16O2S and a molecular weight of 176.28 g/mol. Its IUPAC name is heptan-2-yloxymethanethioic S-acid.

Molecular Properties

Compound Nameheptan-2-yloxymethanethioic S-acid
PubChem CID174407219
Molecular FormulaC8H16O2S
Molecular Weight176.28 g/mol
Exact Mass176.09
IUPAC Nameheptan-2-yloxymethanethioic S-acid
SMILESCCCCCC(C)OC(=O)S
InChIInChI=1S/C8H16O2S/c1-3-4-5-6-7(2)10-8(9)11/h7H,3-6H2,1-2H3,(H,9,11)
InChIKeyARVOPDVSKCSGIK-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.28
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

pentacosan-2-yl acetate
CID 173416941
heptadecan-2-yl hydrogen carbonate
CID 87300493
hexadecan-2-yl propanoate
CID 154494346
dodecan-2-yl carbamate
CID 87166225
[(2R)-octan-2-yl] carbonofluoridate
CID 135080787
[(2S)-dodecan-2-yl] propanoate
CID 162853259
nonan-2-yl carbamate
CID 19093303
nonan-2-yl butanoate
CID 551252
decan-2-yl 2-hydroxypropanoate
CID 118918104
heptadecan-2-yl tetradecanoate
CID 54293612
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127

Frequently Asked Questions

What is the IUPAC name of heptan-2-yloxymethanethioic S-acid?
The IUPAC name of heptan-2-yloxymethanethioic S-acid (CID 174407219) is heptan-2-yloxymethanethioic S-acid.
What is the SMILES notation for heptan-2-yloxymethanethioic S-acid?
The canonical SMILES for heptan-2-yloxymethanethioic S-acid is CCCCCC(C)OC(=O)S.
What is the InChIKey of heptan-2-yloxymethanethioic S-acid?
The InChIKey is ARVOPDVSKCSGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O2S/c1-3-4-5-6-7(2)10-8(9)11/h7H,3-6H2,1-2H3,(H,9,11).
What are the key properties of heptan-2-yloxymethanethioic S-acid?
heptan-2-yloxymethanethioic S-acid has a molecular weight of 176.28 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptan-2-yloxymethanethioic S-acid is sourced from PubChem (CID 174407219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).