(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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-dimethyl-2-(2-methylpropyl)-1,3-dioxane
CID 69265472
(4S)-2,2,4-trimethyl-1,3-dioxane
CID 12587732
(2R,4S)-2-(chloromethyl)-2,4-dimethyl-1,3-dioxane
CID 55303360
5,5-bis(bromomethyl)-2,2-dimethyl-1,3-dioxane;2,2,4-trimethyl-1,3-dioxane
CID 158430543
2-octyl-2-propan-2-yl-1,3-dioxolane
CID 89439846
2-decyl-2-propan-2-yl-1,3-dioxolane
CID 89439062
7-butan-2-yl-4-oxaspiro[2.5]octane
CID 170965398
4,6-dimethyl-2,2-di(propan-2-yl)-1,3-dioxane
CID 70641039
4-[2-(2-propan-2-yl-1,3-dioxolan-2-yl)ethyl]-1-oxaspiro[2.5]octane
CID 139257551
3,3,5-trimethyl-1,2,4-trioxepane
CID 142598026
2,2-difluoro-3-propan-2-yloxolane;ethane
CID 170792272
(2S)-2,4-dimethyl-2-propan-2-yl-1,3-dioxolane
CID 155082762

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).