(4-methyl-2-propan-2-yl-1,3-dioxan-2-yl)methanethiol

C9H18O2S — CID 88694763

IUPAC(4-methyl-2-propan-2-yl-1,3-dioxan-2-yl)methanethiol
SMILESCC1CCOC(CS)(C(C)C)O1
InChIInChI=1S/C9H18O2S/c1-7(2)9(6-12)10-5-4-8(3)11-9/h7-8,12H,4-6H2,1-3H3
InChIKeyHBCVKRYDZBFAEA-UHFFFAOYSA-N
MW190.31 g/mol
LogP2.09
Rot. Bonds2

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

(4-methyl-2-propan-2-yl-1,3-dioxan-2-yl)methanethiol (PubChem CID 88694763) has the molecular formula C9H18O2S and a molecular weight of 190.31 g/mol. Its IUPAC name is (4-methyl-2-propan-2-yl-1,3-dioxan-2-yl)methanethiol.

Molecular Properties

Compound Name(4-methyl-2-propan-2-yl-1,3-dioxan-2-yl)methanethiol
PubChem CID88694763
Molecular FormulaC9H18O2S
Molecular Weight190.31 g/mol
Exact Mass190.10
IUPAC Name(4-methyl-2-propan-2-yl-1,3-dioxan-2-yl)methanethiol
SMILESCC1CCOC(CS)(C(C)C)O1
InChIInChI=1S/C9H18O2S/c1-7(2)9(6-12)10-5-4-8(3)11-9/h7-8,12H,4-6H2,1-3H3
InChIKeyHBCVKRYDZBFAEA-UHFFFAOYSA-N
XLogP2.09
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.31
LogP ≤ 52.09
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 (4-methyl-2-propan-2-yl-1,3-dioxan-2-yl)methanethiol?
The IUPAC name of (4-methyl-2-propan-2-yl-1,3-dioxan-2-yl)methanethiol (CID 88694763) is (4-methyl-2-propan-2-yl-1,3-dioxan-2-yl)methanethiol.
What is the SMILES notation for (4-methyl-2-propan-2-yl-1,3-dioxan-2-yl)methanethiol?
The canonical SMILES for (4-methyl-2-propan-2-yl-1,3-dioxan-2-yl)methanethiol is CC1CCOC(CS)(C(C)C)O1.
What is the InChIKey of (4-methyl-2-propan-2-yl-1,3-dioxan-2-yl)methanethiol?
The InChIKey is HBCVKRYDZBFAEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O2S/c1-7(2)9(6-12)10-5-4-8(3)11-9/h7-8,12H,4-6H2,1-3H3.
What are the key properties of (4-methyl-2-propan-2-yl-1,3-dioxan-2-yl)methanethiol?
(4-methyl-2-propan-2-yl-1,3-dioxan-2-yl)methanethiol has a molecular weight of 190.31 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-propan-2-yl-1,3-dioxan-2-yl)methanethiol is sourced from PubChem (CID 88694763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).