[4-(oxan-2-yloxy)phenyl]methanethiol

C12H16O2S — CID 11264585

IUPAC[4-(oxan-2-yloxy)phenyl]methanethiol
SMILESSCc1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C12H16O2S/c15-9-10-4-6-11(7-5-10)14-12-3-1-2-8-13-12/h4-7,12,15H,1-3,8-9H2
InChIKeyIIMMQKLTYDIVHV-UHFFFAOYSA-N
MW224.32 g/mol
LogP3.02
Rot. Bonds3

About [4-(oxan-2-yloxy)phenyl]methanethiol

[4-(oxan-2-yloxy)phenyl]methanethiol (PubChem CID 11264585) has the molecular formula C12H16O2S and a molecular weight of 224.32 g/mol. Its IUPAC name is [4-(oxan-2-yloxy)phenyl]methanethiol.

Molecular Properties

Compound Name[4-(oxan-2-yloxy)phenyl]methanethiol
PubChem CID11264585
Molecular FormulaC12H16O2S
Molecular Weight224.32 g/mol
Exact Mass224.09
IUPAC Name[4-(oxan-2-yloxy)phenyl]methanethiol
SMILESSCc1ccc(OC2CCCCO2)cc1
InChIInChI=1S/C12H16O2S/c15-9-10-4-6-11(7-5-10)14-12-3-1-2-8-13-12/h4-7,12,15H,1-3,8-9H2
InChIKeyIIMMQKLTYDIVHV-UHFFFAOYSA-N
XLogP3.02
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.32
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(oxan-2-yloxymethyl)phenoxy]oxane
CID 101362561
2-[4-(nitrosomethyl)phenoxy]oxane
CID 91171401
N-methyl-1-[4-(oxan-2-yloxy)phenyl]methanamine
CID 171418961
4-(oxan-2-yloxy)phenol
CID 11745519
CID 168763543
CID 168763543
2-(4-phenylmethoxyphenoxy)oxane
CID 11076959
(2R)-2-(4-phenylphenoxy)oxane
CID 95989396
4-(oxan-2-yloxy)benzoic acid
CID 11183645
trimethyl-[4-(oxan-2-yloxy)phenyl]stannane
CID 11537422
2-[4-[(E)-4-[4-(oxan-2-yloxy)phenyl]hex-3-en-3-yl]phenoxy]oxane
CID 11339567
CID 143834486
CID 143834486
[4-[(2R)-oxan-2-yl]oxyphenyl]boronic acid
CID 99738228

Frequently Asked Questions

What is the IUPAC name of [4-(oxan-2-yloxy)phenyl]methanethiol?
The IUPAC name of [4-(oxan-2-yloxy)phenyl]methanethiol (CID 11264585) is [4-(oxan-2-yloxy)phenyl]methanethiol.
What is the SMILES notation for [4-(oxan-2-yloxy)phenyl]methanethiol?
The canonical SMILES for [4-(oxan-2-yloxy)phenyl]methanethiol is SCc1ccc(OC2CCCCO2)cc1.
What is the InChIKey of [4-(oxan-2-yloxy)phenyl]methanethiol?
The InChIKey is IIMMQKLTYDIVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O2S/c15-9-10-4-6-11(7-5-10)14-12-3-1-2-8-13-12/h4-7,12,15H,1-3,8-9H2.
What are the key properties of [4-(oxan-2-yloxy)phenyl]methanethiol?
[4-(oxan-2-yloxy)phenyl]methanethiol has a molecular weight of 224.32 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(oxan-2-yloxy)phenyl]methanethiol is sourced from PubChem (CID 11264585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).