2-chloro-1-propan-2-ylsulfanyl-3-propoxypropane

C9H19ClOS — CID 163421600

IUPAC2-chloro-1-propan-2-ylsulfanyl-3-propoxypropane
SMILESCCCOCC(Cl)CSC(C)C
InChIInChI=1S/C9H19ClOS/c1-4-5-11-6-9(10)7-12-8(2)3/h8-9H,4-7H2,1-3H3
InChIKeyAIXITZFWSCHYNM-UHFFFAOYSA-N
MW210.77 g/mol
LogP3.16
Rot. Bonds7

About 2-chloro-1-propan-2-ylsulfanyl-3-propoxypropane

2-chloro-1-propan-2-ylsulfanyl-3-propoxypropane (PubChem CID 163421600) has the molecular formula C9H19ClOS and a molecular weight of 210.77 g/mol. Its IUPAC name is 2-chloro-1-propan-2-ylsulfanyl-3-propoxypropane.

Molecular Properties

Compound Name2-chloro-1-propan-2-ylsulfanyl-3-propoxypropane
PubChem CID163421600
Molecular FormulaC9H19ClOS
Molecular Weight210.77 g/mol
Exact Mass210.08
IUPAC Name2-chloro-1-propan-2-ylsulfanyl-3-propoxypropane
SMILESCCCOCC(Cl)CSC(C)C
InChIInChI=1S/C9H19ClOS/c1-4-5-11-6-9(10)7-12-8(2)3/h8-9H,4-7H2,1-3H3
InChIKeyAIXITZFWSCHYNM-UHFFFAOYSA-N
XLogP3.16
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.77
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-propan-2-ylsulfanyl-3-propoxypropane?
The IUPAC name of 2-chloro-1-propan-2-ylsulfanyl-3-propoxypropane (CID 163421600) is 2-chloro-1-propan-2-ylsulfanyl-3-propoxypropane.
What is the SMILES notation for 2-chloro-1-propan-2-ylsulfanyl-3-propoxypropane?
The canonical SMILES for 2-chloro-1-propan-2-ylsulfanyl-3-propoxypropane is CCCOCC(Cl)CSC(C)C.
What is the InChIKey of 2-chloro-1-propan-2-ylsulfanyl-3-propoxypropane?
The InChIKey is AIXITZFWSCHYNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19ClOS/c1-4-5-11-6-9(10)7-12-8(2)3/h8-9H,4-7H2,1-3H3.
What are the key properties of 2-chloro-1-propan-2-ylsulfanyl-3-propoxypropane?
2-chloro-1-propan-2-ylsulfanyl-3-propoxypropane has a molecular weight of 210.77 g/mol, XLogP of 3.16, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-propan-2-ylsulfanyl-3-propoxypropane is sourced from PubChem (CID 163421600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).