[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'}

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

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Related Compounds

(E)-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)but-2-ene-1-thiol
CID 115479514
2-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethoxy]ethanethiol
CID 113318652
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanylmethyl)prop-2-ene-1-thiol
CID 103074223
7-prop-2-enylsulfanyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 78827161
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethanone
CID 56827938
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)cyclopropane-1-carbonitrile
CID 117034778
21-benzylsulfanyl-2,5,8,11,17-pentaoxabicyclo[16.4.0]docosa-1(18),19,21-triene
CID 58954439
potassium 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)prop-1-en-2-yl-trifluoroboranuide
CID 106747077
7-(5-chloropentylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 113318547
2-amino-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propan-1-ol
CID 115480496
7-[(E)-4-chlorobut-2-enyl]sulfanyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 115479644
6-(4-bromobutylsulfanyl)-2,3-dihydro-1,4-benzodioxine
CID 115478209

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).