(3,3-dimethyl-1,4-dioxan-2-yl)methanethiol

C7H14O2S — CID 154809652

IUPAC(3,3-dimethyl-1,4-dioxan-2-yl)methanethiol
SMILESCC1(C)OCCOC1CS
InChIInChI=1S/C7H14O2S/c1-7(2)6(5-10)8-3-4-9-7/h6,10H,3-5H2,1-2H3
InChIKeyACTDPRCWKDLPNH-UHFFFAOYSA-N
MW162.25 g/mol
LogP1.11
Rot. Bonds1

About (3,3-dimethyl-1,4-dioxan-2-yl)methanethiol

(3,3-dimethyl-1,4-dioxan-2-yl)methanethiol (PubChem CID 154809652) has the molecular formula C7H14O2S and a molecular weight of 162.25 g/mol. Its IUPAC name is (3,3-dimethyl-1,4-dioxan-2-yl)methanethiol.

Molecular Properties

Compound Name(3,3-dimethyl-1,4-dioxan-2-yl)methanethiol
PubChem CID154809652
Molecular FormulaC7H14O2S
Molecular Weight162.25 g/mol
Exact Mass162.07
IUPAC Name(3,3-dimethyl-1,4-dioxan-2-yl)methanethiol
SMILESCC1(C)OCCOC1CS
InChIInChI=1S/C7H14O2S/c1-7(2)6(5-10)8-3-4-9-7/h6,10H,3-5H2,1-2H3
InChIKeyACTDPRCWKDLPNH-UHFFFAOYSA-N
XLogP1.11
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.25
LogP ≤ 51.11
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-dimethyl-1,4-dioxan-2-yl)methanethiol?
The IUPAC name of (3,3-dimethyl-1,4-dioxan-2-yl)methanethiol (CID 154809652) is (3,3-dimethyl-1,4-dioxan-2-yl)methanethiol.
What is the SMILES notation for (3,3-dimethyl-1,4-dioxan-2-yl)methanethiol?
The canonical SMILES for (3,3-dimethyl-1,4-dioxan-2-yl)methanethiol is CC1(C)OCCOC1CS.
What is the InChIKey of (3,3-dimethyl-1,4-dioxan-2-yl)methanethiol?
The InChIKey is ACTDPRCWKDLPNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O2S/c1-7(2)6(5-10)8-3-4-9-7/h6,10H,3-5H2,1-2H3.
What are the key properties of (3,3-dimethyl-1,4-dioxan-2-yl)methanethiol?
(3,3-dimethyl-1,4-dioxan-2-yl)methanethiol has a molecular weight of 162.25 g/mol, XLogP of 1.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-1,4-dioxan-2-yl)methanethiol is sourced from PubChem (CID 154809652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).