3-(1-chloro-2-methoxypropyl)sulfanylpentane

C9H19ClOS — CID 53476483

IUPAC3-(1-chloro-2-methoxypropyl)sulfanylpentane
SMILESCCC(CC)SC(Cl)C(C)OC
InChIInChI=1S/C9H19ClOS/c1-5-8(6-2)12-9(10)7(3)11-4/h7-9H,5-6H2,1-4H3
InChIKeyCRLBKCUADCXHJR-UHFFFAOYSA-N
MW210.77 g/mol
LogP3.51
Rot. Bonds6

About 3-(1-chloro-2-methoxypropyl)sulfanylpentane

3-(1-chloro-2-methoxypropyl)sulfanylpentane (PubChem CID 53476483) has the molecular formula C9H19ClOS and a molecular weight of 210.77 g/mol. Its IUPAC name is 3-(1-chloro-2-methoxypropyl)sulfanylpentane.

Molecular Properties

Compound Name3-(1-chloro-2-methoxypropyl)sulfanylpentane
PubChem CID53476483
Molecular FormulaC9H19ClOS
Molecular Weight210.77 g/mol
Exact Mass210.08
IUPAC Name3-(1-chloro-2-methoxypropyl)sulfanylpentane
SMILESCCC(CC)SC(Cl)C(C)OC
InChIInChI=1S/C9H19ClOS/c1-5-8(6-2)12-9(10)7(3)11-4/h7-9H,5-6H2,1-4H3
InChIKeyCRLBKCUADCXHJR-UHFFFAOYSA-N
XLogP3.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.77
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-(1-chloro-2-methoxypropyl)sulfanylpentane?
The IUPAC name of 3-(1-chloro-2-methoxypropyl)sulfanylpentane (CID 53476483) is 3-(1-chloro-2-methoxypropyl)sulfanylpentane.
What is the SMILES notation for 3-(1-chloro-2-methoxypropyl)sulfanylpentane?
The canonical SMILES for 3-(1-chloro-2-methoxypropyl)sulfanylpentane is CCC(CC)SC(Cl)C(C)OC.
What is the InChIKey of 3-(1-chloro-2-methoxypropyl)sulfanylpentane?
The InChIKey is CRLBKCUADCXHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClOS/c1-5-8(6-2)12-9(10)7(3)11-4/h7-9H,5-6H2,1-4H3.
What are the key properties of 3-(1-chloro-2-methoxypropyl)sulfanylpentane?
3-(1-chloro-2-methoxypropyl)sulfanylpentane has a molecular weight of 210.77 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloro-2-methoxypropyl)sulfanylpentane is sourced from PubChem (CID 53476483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).