8-chlorooctane-1-thiol

C8H17ClS — CID 87583346

IUPAC8-chlorooctane-1-thiol
SMILESSCCCCCCCCCl
InChIInChI=1S/C8H17ClS/c9-7-5-3-1-2-4-6-8-10/h10H,1-8H2
InChIKeyLNRQRHWFCMSMKX-UHFFFAOYSA-N
MW180.74 g/mol
LogP3.50
Rot. Bonds7

About 8-chlorooctane-1-thiol

8-chlorooctane-1-thiol (PubChem CID 87583346) has the molecular formula C8H17ClS and a molecular weight of 180.74 g/mol. Its IUPAC name is 8-chlorooctane-1-thiol.

Molecular Properties

Compound Name8-chlorooctane-1-thiol
PubChem CID87583346
Molecular FormulaC8H17ClS
Molecular Weight180.74 g/mol
Exact Mass180.07
IUPAC Name8-chlorooctane-1-thiol
SMILESSCCCCCCCCCl
InChIInChI=1S/C8H17ClS/c9-7-5-3-1-2-4-6-8-10/h10H,1-8H2
InChIKeyLNRQRHWFCMSMKX-UHFFFAOYSA-N
XLogP3.50
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.74
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chlorooctane-1-thiol?
The IUPAC name of 8-chlorooctane-1-thiol (CID 87583346) is 8-chlorooctane-1-thiol.
What is the SMILES notation for 8-chlorooctane-1-thiol?
The canonical SMILES for 8-chlorooctane-1-thiol is SCCCCCCCCCl.
What is the InChIKey of 8-chlorooctane-1-thiol?
The InChIKey is LNRQRHWFCMSMKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClS/c9-7-5-3-1-2-4-6-8-10/h10H,1-8H2.
What are the key properties of 8-chlorooctane-1-thiol?
8-chlorooctane-1-thiol has a molecular weight of 180.74 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chlorooctane-1-thiol is sourced from PubChem (CID 87583346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).