tert-butyl-[2-(chloromethyl)-3-propan-2-yloxypropyl]-dimethyl-λ4-sulfane

C13H29ClOS — CID 129267236

IUPACtert-butyl-[2-(chloromethyl)-3-propan-2-yloxypropyl]-dimethyl-λ4-sulfane
SMILESCC(C)OCC(CCl)CS(C)(C)C(C)(C)C
InChIInChI=1S/C13H29ClOS/c1-11(2)15-9-12(8-14)10-16(6,7)13(3,4)5/h11-12H,8-10H2,1-7H3
InChIKeyYSKMAXHJKYQFTQ-UHFFFAOYSA-N
MW268.89 g/mol
LogP4.13
Rot. Bonds6

About tert-butyl-[2-(chloromethyl)-3-propan-2-yloxypropyl]-dimethyl-λ4-sulfane

tert-butyl-[2-(chloromethyl)-3-propan-2-yloxypropyl]-dimethyl-λ4-sulfane (PubChem CID 129267236) has the molecular formula C13H29ClOS and a molecular weight of 268.89 g/mol. Its IUPAC name is tert-butyl-[2-(chloromethyl)-3-propan-2-yloxypropyl]-dimethyl-λ4-sulfane.

Molecular Properties

Compound Nametert-butyl-[2-(chloromethyl)-3-propan-2-yloxypropyl]-dimethyl-λ4-sulfane
PubChem CID129267236
Molecular FormulaC13H29ClOS
Molecular Weight268.89 g/mol
Exact Mass268.16
IUPAC Nametert-butyl-[2-(chloromethyl)-3-propan-2-yloxypropyl]-dimethyl-λ4-sulfane
SMILESCC(C)OCC(CCl)CS(C)(C)C(C)(C)C
InChIInChI=1S/C13H29ClOS/c1-11(2)15-9-12(8-14)10-16(6,7)13(3,4)5/h11-12H,8-10H2,1-7H3
InChIKeyYSKMAXHJKYQFTQ-UHFFFAOYSA-N
XLogP4.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.89
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 tert-butyl-[2-(chloromethyl)-3-propan-2-yloxypropyl]-dimethyl-λ4-sulfane?
The IUPAC name of tert-butyl-[2-(chloromethyl)-3-propan-2-yloxypropyl]-dimethyl-λ4-sulfane (CID 129267236) is tert-butyl-[2-(chloromethyl)-3-propan-2-yloxypropyl]-dimethyl-λ4-sulfane.
What is the SMILES notation for tert-butyl-[2-(chloromethyl)-3-propan-2-yloxypropyl]-dimethyl-λ4-sulfane?
The canonical SMILES for tert-butyl-[2-(chloromethyl)-3-propan-2-yloxypropyl]-dimethyl-λ4-sulfane is CC(C)OCC(CCl)CS(C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[2-(chloromethyl)-3-propan-2-yloxypropyl]-dimethyl-λ4-sulfane?
The InChIKey is YSKMAXHJKYQFTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H29ClOS/c1-11(2)15-9-12(8-14)10-16(6,7)13(3,4)5/h11-12H,8-10H2,1-7H3.
What are the key properties of tert-butyl-[2-(chloromethyl)-3-propan-2-yloxypropyl]-dimethyl-λ4-sulfane?
tert-butyl-[2-(chloromethyl)-3-propan-2-yloxypropyl]-dimethyl-λ4-sulfane has a molecular weight of 268.89 g/mol, XLogP of 4.13, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-(chloromethyl)-3-propan-2-yloxypropyl]-dimethyl-λ4-sulfane is sourced from PubChem (CID 129267236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).