[1-oxo-6-(sulfanylmethyl)thian-2-yl]methanethiol

C7H14OS3 — CID 18520332

IUPAC[1-oxo-6-(sulfanylmethyl)thian-2-yl]methanethiol
SMILESO=S1C(CS)CCCC1CS
InChIInChI=1S/C7H14OS3/c8-11-6(4-9)2-1-3-7(11)5-10/h6-7,9-10H,1-5H2
InChIKeyZILLKIKAWWLZPA-UHFFFAOYSA-N
MW210.39 g/mol
LogP1.52
Rot. Bonds2

About [1-oxo-6-(sulfanylmethyl)thian-2-yl]methanethiol

[1-oxo-6-(sulfanylmethyl)thian-2-yl]methanethiol (PubChem CID 18520332) has the molecular formula C7H14OS3 and a molecular weight of 210.39 g/mol. Its IUPAC name is [1-oxo-6-(sulfanylmethyl)thian-2-yl]methanethiol.

Molecular Properties

Compound Name[1-oxo-6-(sulfanylmethyl)thian-2-yl]methanethiol
PubChem CID18520332
Molecular FormulaC7H14OS3
Molecular Weight210.39 g/mol
Exact Mass210.02
IUPAC Name[1-oxo-6-(sulfanylmethyl)thian-2-yl]methanethiol
SMILESO=S1C(CS)CCCC1CS
InChIInChI=1S/C7H14OS3/c8-11-6(4-9)2-1-3-7(11)5-10/h6-7,9-10H,1-5H2
InChIKeyZILLKIKAWWLZPA-UHFFFAOYSA-N
XLogP1.52
TPSA17.07 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.39
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)methanethiol
CID 171937331
2,6-dimethylthiane 1-oxide
CID 54262172
[6-(sulfanylmethyl)selenan-2-yl]methanethiol
CID 20695358
cyclononylmethanethiol
CID 88545398
3-ethyl-9λ4-thiabicyclo[3.3.1]nonane 9-oxide
CID 171950992
4-(sulfanylmethyl)oxan-2-one
CID 156711124
cyclohexylsulfonylmethanethiol
CID 117036891
1-cyclobutyl-3-sulfanylpropan-1-one
CID 89053234
trans-(2S,6S)-2,6-dipropylcyclohexan-1-one
CID 12712312
(4-cyclohexylcycloheptyl)methanethiol
CID 154979305
acetic acid;cyclohexylmethanethiol
CID 57346586
[2-(methylsulfonyloxymethyl)cyclopentyl]methyl methanesulfonate
CID 57493581

Frequently Asked Questions

What is the IUPAC name of [1-oxo-6-(sulfanylmethyl)thian-2-yl]methanethiol?
The IUPAC name of [1-oxo-6-(sulfanylmethyl)thian-2-yl]methanethiol (CID 18520332) is [1-oxo-6-(sulfanylmethyl)thian-2-yl]methanethiol.
What is the SMILES notation for [1-oxo-6-(sulfanylmethyl)thian-2-yl]methanethiol?
The canonical SMILES for [1-oxo-6-(sulfanylmethyl)thian-2-yl]methanethiol is O=S1C(CS)CCCC1CS.
What is the InChIKey of [1-oxo-6-(sulfanylmethyl)thian-2-yl]methanethiol?
The InChIKey is ZILLKIKAWWLZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14OS3/c8-11-6(4-9)2-1-3-7(11)5-10/h6-7,9-10H,1-5H2.
What are the key properties of [1-oxo-6-(sulfanylmethyl)thian-2-yl]methanethiol?
[1-oxo-6-(sulfanylmethyl)thian-2-yl]methanethiol has a molecular weight of 210.39 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-6-(sulfanylmethyl)thian-2-yl]methanethiol is sourced from PubChem (CID 18520332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).