acetic acid;1-(1-sulfanylethoxy)ethanethiol

C6H14O3S2 — CID 174974471

IUPACacetic acid;1-(1-sulfanylethoxy)ethanethiol
SMILESCC(=O)O.CC(S)OC(C)S
InChIInChI=1S/C4H10OS2.C2H4O2/c1-3(6)5-4(2)7;1-2(3)4/h3-4,6-7H,1-2H3;1H3,(H,3,4)
InChIKeyIQSXCTGWEOCBQZ-UHFFFAOYSA-N
MW198.31 g/mol
LogP1.65
Rot. Bonds2

About acetic acid;1-(1-sulfanylethoxy)ethanethiol

acetic acid;1-(1-sulfanylethoxy)ethanethiol (PubChem CID 174974471) has the molecular formula C6H14O3S2 and a molecular weight of 198.31 g/mol. Its IUPAC name is acetic acid;1-(1-sulfanylethoxy)ethanethiol.

Molecular Properties

Compound Nameacetic acid;1-(1-sulfanylethoxy)ethanethiol
PubChem CID174974471
Molecular FormulaC6H14O3S2
Molecular Weight198.31 g/mol
Exact Mass198.04
IUPAC Nameacetic acid;1-(1-sulfanylethoxy)ethanethiol
SMILESCC(=O)O.CC(S)OC(C)S
InChIInChI=1S/C4H10OS2.C2H4O2/c1-3(6)5-4(2)7;1-2(3)4/h3-4,6-7H,1-2H3;1H3,(H,3,4)
InChIKeyIQSXCTGWEOCBQZ-UHFFFAOYSA-N
XLogP1.65
TPSA46.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.31
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze acetic acid;1-(1-sulfanylethoxy)ethanethiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetic acid;ruthenium
CID 175502908
CID 162323307
CID 162323307
acetic acid
CID 158444727
acetic acid;ethane-1,1-diamine
CID 157325550
acetic acid;methanetriol
CID 174483633
acetic acid;2,2-di(propan-2-yloxy)acetic acid;titanium
CID 172768104
carbonic acid;2-propan-2-yloxypropane
CID 158018053
acetic acid;2,4-dimethylpentan-3-one
CID 87250045
acetic acid;1-aminoethanol
CID 87647185
acetic acid;cobalt
CID 54602348
acetic acid;ethane
CID 173070051
acetic acid;palladium
CID 58759193

Frequently Asked Questions

What is the IUPAC name of acetic acid;1-(1-sulfanylethoxy)ethanethiol?
The IUPAC name of acetic acid;1-(1-sulfanylethoxy)ethanethiol (CID 174974471) is acetic acid;1-(1-sulfanylethoxy)ethanethiol.
What is the SMILES notation for acetic acid;1-(1-sulfanylethoxy)ethanethiol?
The canonical SMILES for acetic acid;1-(1-sulfanylethoxy)ethanethiol is CC(=O)O.CC(S)OC(C)S.
What is the InChIKey of acetic acid;1-(1-sulfanylethoxy)ethanethiol?
The InChIKey is IQSXCTGWEOCBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10OS2.C2H4O2/c1-3(6)5-4(2)7;1-2(3)4/h3-4,6-7H,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;1-(1-sulfanylethoxy)ethanethiol?
acetic acid;1-(1-sulfanylethoxy)ethanethiol has a molecular weight of 198.31 g/mol, XLogP of 1.65, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-(1-sulfanylethoxy)ethanethiol is sourced from PubChem (CID 174974471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).