2-chloro-4-methylsulfanylheptane

C8H17ClS — CID 134441766

IUPAC2-chloro-4-methylsulfanylheptane
SMILESCCCC(CC(C)Cl)SC
InChIInChI=1S/C8H17ClS/c1-4-5-8(10-3)6-7(2)9/h7-8H,4-6H2,1-3H3
InChIKeyLICNSUVBSHUVSP-UHFFFAOYSA-N
MW180.74 g/mol
LogP3.54
Rot. Bonds5

About 2-chloro-4-methylsulfanylheptane

2-chloro-4-methylsulfanylheptane (PubChem CID 134441766) has the molecular formula C8H17ClS and a molecular weight of 180.74 g/mol. Its IUPAC name is 2-chloro-4-methylsulfanylheptane.

Molecular Properties

Compound Name2-chloro-4-methylsulfanylheptane
PubChem CID134441766
Molecular FormulaC8H17ClS
Molecular Weight180.74 g/mol
Exact Mass180.07
IUPAC Name2-chloro-4-methylsulfanylheptane
SMILESCCCC(CC(C)Cl)SC
InChIInChI=1S/C8H17ClS/c1-4-5-8(10-3)6-7(2)9/h7-8H,4-6H2,1-3H3
InChIKeyLICNSUVBSHUVSP-UHFFFAOYSA-N
XLogP3.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.74
LogP ≤ 53.54
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 2-chloro-4-methylsulfanylheptane?
The IUPAC name of 2-chloro-4-methylsulfanylheptane (CID 134441766) is 2-chloro-4-methylsulfanylheptane.
What is the SMILES notation for 2-chloro-4-methylsulfanylheptane?
The canonical SMILES for 2-chloro-4-methylsulfanylheptane is CCCC(CC(C)Cl)SC.
What is the InChIKey of 2-chloro-4-methylsulfanylheptane?
The InChIKey is LICNSUVBSHUVSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClS/c1-4-5-8(10-3)6-7(2)9/h7-8H,4-6H2,1-3H3.
What are the key properties of 2-chloro-4-methylsulfanylheptane?
2-chloro-4-methylsulfanylheptane has a molecular weight of 180.74 g/mol, XLogP of 3.54, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methylsulfanylheptane is sourced from PubChem (CID 134441766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).