[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)cyclohexyl]methanethiol

C16H22O2S2 — CID 115479524

IUPAC[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)cyclohexyl]methanethiol
SMILESSCC1(CSc2ccc3c(c2)OCCO3)CCCCC1
InChIInChI=1S/C16H22O2S2/c19-11-16(6-2-1-3-7-16)12-20-13-4-5-14-15(10-13)18-9-8-17-14/h4-5,10,19H,1-3,6-9,11-12H2
InChIKeyQMUGNLIPHMSHLD-UHFFFAOYSA-N
MW310.48 g/mol
LogP4.43
Rot. Bonds4

About [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)cyclohexyl]methanethiol

[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)cyclohexyl]methanethiol (PubChem CID 115479524) has the molecular formula C16H22O2S2 and a molecular weight of 310.48 g/mol. Its IUPAC name is [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)cyclohexyl]methanethiol.

Molecular Properties

Compound Name[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)cyclohexyl]methanethiol
PubChem CID115479524
Molecular FormulaC16H22O2S2
Molecular Weight310.48 g/mol
Exact Mass310.11
IUPAC Name[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)cyclohexyl]methanethiol
SMILESSCC1(CSc2ccc3c(c2)OCCO3)CCCCC1
InChIInChI=1S/C16H22O2S2/c19-11-16(6-2-1-3-7-16)12-20-13-4-5-14-15(10-13)18-9-8-17-14/h4-5,10,19H,1-3,6-9,11-12H2
InChIKeyQMUGNLIPHMSHLD-UHFFFAOYSA-N
XLogP4.43
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.48
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)cyclohexyl]methanethiol?
The IUPAC name of [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)cyclohexyl]methanethiol (CID 115479524) is [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)cyclohexyl]methanethiol.
What is the SMILES notation for [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)cyclohexyl]methanethiol?
The canonical SMILES for [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)cyclohexyl]methanethiol is SCC1(CSc2ccc3c(c2)OCCO3)CCCCC1.
What is the InChIKey of [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)cyclohexyl]methanethiol?
The InChIKey is QMUGNLIPHMSHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22O2S2/c19-11-16(6-2-1-3-7-16)12-20-13-4-5-14-15(10-13)18-9-8-17-14/h4-5,10,19H,1-3,6-9,11-12H2.
What are the key properties of [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)cyclohexyl]methanethiol?
[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)cyclohexyl]methanethiol has a molecular weight of 310.48 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)cyclohexyl]methanethiol is sourced from PubChem (CID 115479524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).