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

C8H17ClOS — CID 154104282

IUPAC1-(2-chloro-3-methoxypropyl)sulfanylbutane
SMILESCCCCSCC(Cl)COC
InChIInChI=1S/C8H17ClOS/c1-3-4-5-11-7-8(9)6-10-2/h8H,3-7H2,1-2H3
InChIKeyDVFKVDIGMPREHN-UHFFFAOYSA-N
MW196.74 g/mol
LogP2.77
Rot. Bonds7

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

1-(2-chloro-3-methoxypropyl)sulfanylbutane (PubChem CID 154104282) has the molecular formula C8H17ClOS and a molecular weight of 196.74 g/mol. Its IUPAC name is 1-(2-chloro-3-methoxypropyl)sulfanylbutane.

Molecular Properties

Compound Name1-(2-chloro-3-methoxypropyl)sulfanylbutane
PubChem CID154104282
Molecular FormulaC8H17ClOS
Molecular Weight196.74 g/mol
Exact Mass196.07
IUPAC Name1-(2-chloro-3-methoxypropyl)sulfanylbutane
SMILESCCCCSCC(Cl)COC
InChIInChI=1S/C8H17ClOS/c1-3-4-5-11-7-8(9)6-10-2/h8H,3-7H2,1-2H3
InChIKeyDVFKVDIGMPREHN-UHFFFAOYSA-N
XLogP2.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.74
LogP ≤ 52.77
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 1-(2-chloro-3-methoxypropyl)sulfanylbutane?
The IUPAC name of 1-(2-chloro-3-methoxypropyl)sulfanylbutane (CID 154104282) is 1-(2-chloro-3-methoxypropyl)sulfanylbutane.
What is the SMILES notation for 1-(2-chloro-3-methoxypropyl)sulfanylbutane?
The canonical SMILES for 1-(2-chloro-3-methoxypropyl)sulfanylbutane is CCCCSCC(Cl)COC.
What is the InChIKey of 1-(2-chloro-3-methoxypropyl)sulfanylbutane?
The InChIKey is DVFKVDIGMPREHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClOS/c1-3-4-5-11-7-8(9)6-10-2/h8H,3-7H2,1-2H3.
What are the key properties of 1-(2-chloro-3-methoxypropyl)sulfanylbutane?
1-(2-chloro-3-methoxypropyl)sulfanylbutane has a molecular weight of 196.74 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-3-methoxypropyl)sulfanylbutane is sourced from PubChem (CID 154104282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).