[3-(3,4-dihydro-2H-thiochromen-6-yl)oxetan-3-yl]methanethiol

C13H16OS2 — CID 116872505

IUPAC[3-(3,4-dihydro-2H-thiochromen-6-yl)oxetan-3-yl]methanethiol
SMILESSCC1(c2ccc3c(c2)CCCS3)COC1
InChIInChI=1S/C13H16OS2/c15-9-13(7-14-8-13)11-3-4-12-10(6-11)2-1-5-16-12/h3-4,6,15H,1-2,5,7-9H2
InChIKeyWFBLLTQWCHBGCJ-UHFFFAOYSA-N
MW252.40 g/mol
LogP2.92
Rot. Bonds2

About [3-(3,4-dihydro-2H-thiochromen-6-yl)oxetan-3-yl]methanethiol

[3-(3,4-dihydro-2H-thiochromen-6-yl)oxetan-3-yl]methanethiol (PubChem CID 116872505) has the molecular formula C13H16OS2 and a molecular weight of 252.40 g/mol. Its IUPAC name is [3-(3,4-dihydro-2H-thiochromen-6-yl)oxetan-3-yl]methanethiol.

Molecular Properties

Compound Name[3-(3,4-dihydro-2H-thiochromen-6-yl)oxetan-3-yl]methanethiol
PubChem CID116872505
Molecular FormulaC13H16OS2
Molecular Weight252.40 g/mol
Exact Mass252.06
IUPAC Name[3-(3,4-dihydro-2H-thiochromen-6-yl)oxetan-3-yl]methanethiol
SMILESSCC1(c2ccc3c(c2)CCCS3)COC1
InChIInChI=1S/C13H16OS2/c15-9-13(7-14-8-13)11-3-4-12-10(6-11)2-1-5-16-12/h3-4,6,15H,1-2,5,7-9H2
InChIKeyWFBLLTQWCHBGCJ-UHFFFAOYSA-N
XLogP2.92
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(3,4-dihydro-2H-thiochromen-6-yl)oxetan-3-yl]methanethiol?
The IUPAC name of [3-(3,4-dihydro-2H-thiochromen-6-yl)oxetan-3-yl]methanethiol (CID 116872505) is [3-(3,4-dihydro-2H-thiochromen-6-yl)oxetan-3-yl]methanethiol.
What is the SMILES notation for [3-(3,4-dihydro-2H-thiochromen-6-yl)oxetan-3-yl]methanethiol?
The canonical SMILES for [3-(3,4-dihydro-2H-thiochromen-6-yl)oxetan-3-yl]methanethiol is SCC1(c2ccc3c(c2)CCCS3)COC1.
What is the InChIKey of [3-(3,4-dihydro-2H-thiochromen-6-yl)oxetan-3-yl]methanethiol?
The InChIKey is WFBLLTQWCHBGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16OS2/c15-9-13(7-14-8-13)11-3-4-12-10(6-11)2-1-5-16-12/h3-4,6,15H,1-2,5,7-9H2.
What are the key properties of [3-(3,4-dihydro-2H-thiochromen-6-yl)oxetan-3-yl]methanethiol?
[3-(3,4-dihydro-2H-thiochromen-6-yl)oxetan-3-yl]methanethiol has a molecular weight of 252.40 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3,4-dihydro-2H-thiochromen-6-yl)oxetan-3-yl]methanethiol is sourced from PubChem (CID 116872505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).