[2-(4-chloro-2-methylpentan-2-yl)-1,3-dithiolan-4-yl]methanol

C10H19ClOS2 — CID 142185385

IUPAC[2-(4-chloro-2-methylpentan-2-yl)-1,3-dithiolan-4-yl]methanol
SMILESCC(Cl)CC(C)(C)C1SCC(CO)S1
InChIInChI=1S/C10H19ClOS2/c1-7(11)4-10(2,3)9-13-6-8(5-12)14-9/h7-9,12H,4-6H2,1-3H3
InChIKeyYEBGVQUOEXIGRX-UHFFFAOYSA-N
MW254.85 g/mol
LogP3.20
Rot. Bonds4

About [2-(4-chloro-2-methylpentan-2-yl)-1,3-dithiolan-4-yl]methanol

[2-(4-chloro-2-methylpentan-2-yl)-1,3-dithiolan-4-yl]methanol (PubChem CID 142185385) has the molecular formula C10H19ClOS2 and a molecular weight of 254.85 g/mol. Its IUPAC name is [2-(4-chloro-2-methylpentan-2-yl)-1,3-dithiolan-4-yl]methanol.

Molecular Properties

Compound Name[2-(4-chloro-2-methylpentan-2-yl)-1,3-dithiolan-4-yl]methanol
PubChem CID142185385
Molecular FormulaC10H19ClOS2
Molecular Weight254.85 g/mol
Exact Mass254.06
IUPAC Name[2-(4-chloro-2-methylpentan-2-yl)-1,3-dithiolan-4-yl]methanol
SMILESCC(Cl)CC(C)(C)C1SCC(CO)S1
InChIInChI=1S/C10H19ClOS2/c1-7(11)4-10(2,3)9-13-6-8(5-12)14-9/h7-9,12H,4-6H2,1-3H3
InChIKeyYEBGVQUOEXIGRX-UHFFFAOYSA-N
XLogP3.20
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.85
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-methylpentan-2-yl)-1,3-dithiolan-4-yl]methanol?
The IUPAC name of [2-(4-chloro-2-methylpentan-2-yl)-1,3-dithiolan-4-yl]methanol (CID 142185385) is [2-(4-chloro-2-methylpentan-2-yl)-1,3-dithiolan-4-yl]methanol.
What is the SMILES notation for [2-(4-chloro-2-methylpentan-2-yl)-1,3-dithiolan-4-yl]methanol?
The canonical SMILES for [2-(4-chloro-2-methylpentan-2-yl)-1,3-dithiolan-4-yl]methanol is CC(Cl)CC(C)(C)C1SCC(CO)S1.
What is the InChIKey of [2-(4-chloro-2-methylpentan-2-yl)-1,3-dithiolan-4-yl]methanol?
The InChIKey is YEBGVQUOEXIGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19ClOS2/c1-7(11)4-10(2,3)9-13-6-8(5-12)14-9/h7-9,12H,4-6H2,1-3H3.
What are the key properties of [2-(4-chloro-2-methylpentan-2-yl)-1,3-dithiolan-4-yl]methanol?
[2-(4-chloro-2-methylpentan-2-yl)-1,3-dithiolan-4-yl]methanol has a molecular weight of 254.85 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-methylpentan-2-yl)-1,3-dithiolan-4-yl]methanol is sourced from PubChem (CID 142185385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).