1-chlorooctane-1-thiol

C8H17ClS — CID 57316729

IUPAC1-chlorooctane-1-thiol
SMILESCCCCCCCC(S)Cl
InChIInChI=1S/C8H17ClS/c1-2-3-4-5-6-7-8(9)10/h8,10H,2-7H2,1H3
InChIKeyKIXYRJPNFPNIIA-UHFFFAOYSA-N
MW180.74 g/mol
LogP3.84
Rot. Bonds6

About 1-chlorooctane-1-thiol

1-chlorooctane-1-thiol (PubChem CID 57316729) has the molecular formula C8H17ClS and a molecular weight of 180.74 g/mol. Its IUPAC name is 1-chlorooctane-1-thiol.

Molecular Properties

Compound Name1-chlorooctane-1-thiol
PubChem CID57316729
Molecular FormulaC8H17ClS
Molecular Weight180.74 g/mol
Exact Mass180.07
IUPAC Name1-chlorooctane-1-thiol
SMILESCCCCCCCC(S)Cl
InChIInChI=1S/C8H17ClS/c1-2-3-4-5-6-7-8(9)10/h8,10H,2-7H2,1H3
InChIKeyKIXYRJPNFPNIIA-UHFFFAOYSA-N
XLogP3.84
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.74
LogP ≤ 53.84
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 1-chlorooctane-1-thiol?
The IUPAC name of 1-chlorooctane-1-thiol (CID 57316729) is 1-chlorooctane-1-thiol.
What is the SMILES notation for 1-chlorooctane-1-thiol?
The canonical SMILES for 1-chlorooctane-1-thiol is CCCCCCCC(S)Cl.
What is the InChIKey of 1-chlorooctane-1-thiol?
The InChIKey is KIXYRJPNFPNIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17ClS/c1-2-3-4-5-6-7-8(9)10/h8,10H,2-7H2,1H3.
What are the key properties of 1-chlorooctane-1-thiol?
1-chlorooctane-1-thiol has a molecular weight of 180.74 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chlorooctane-1-thiol is sourced from PubChem (CID 57316729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).