1-pentoxyethanethiol

C7H16OS — CID 173039509

IUPAC1-pentoxyethanethiol
SMILESCCCCCOC(C)S
InChIInChI=1S/C7H16OS/c1-3-4-5-6-8-7(2)9/h7,9H,3-6H2,1-2H3
InChIKeyYHFLQKFMJRFAHG-UHFFFAOYSA-N
MW148.27 g/mol
LogP2.47
Rot. Bonds5

About 1-pentoxyethanethiol

1-pentoxyethanethiol (PubChem CID 173039509) has the molecular formula C7H16OS and a molecular weight of 148.27 g/mol. Its IUPAC name is 1-pentoxyethanethiol.

Molecular Properties

Compound Name1-pentoxyethanethiol
PubChem CID173039509
Molecular FormulaC7H16OS
Molecular Weight148.27 g/mol
Exact Mass148.09
IUPAC Name1-pentoxyethanethiol
SMILESCCCCCOC(C)S
InChIInChI=1S/C7H16OS/c1-3-4-5-6-8-7(2)9/h7,9H,3-6H2,1-2H3
InChIKeyYHFLQKFMJRFAHG-UHFFFAOYSA-N
XLogP2.47
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.27
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-[2-(dibutylamino)ethoxy]ethanethiol
CID 142712931
1-pentoxyethanamine
CID 57262541
hexoxy-octoxy-bis(sulfanyl)phosphanium
CID 166989108
1-pentoxyethanol
CID 19598527
1-(1-fluoroethoxy)tridecane
CID 175410550
1-heptacontoxyethanol
CID 169098461
1-(difluoromethoxy)decane
CID 14400535
1-(4-propan-2-yloxybutoxy)tetradecane
CID 167327232
1-(1-chloro-2-methylpropoxy)pentane
CID 23124473
1-nonan-2-yloxyoctadecane
CID 88815684
1-octan-2-yloxydecane
CID 86220707
3-pentoxybutan-2-amine
CID 61352378

Frequently Asked Questions

What is the IUPAC name of 1-pentoxyethanethiol?
The IUPAC name of 1-pentoxyethanethiol (CID 173039509) is 1-pentoxyethanethiol.
What is the SMILES notation for 1-pentoxyethanethiol?
The canonical SMILES for 1-pentoxyethanethiol is CCCCCOC(C)S.
What is the InChIKey of 1-pentoxyethanethiol?
The InChIKey is YHFLQKFMJRFAHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16OS/c1-3-4-5-6-8-7(2)9/h7,9H,3-6H2,1-2H3.
What are the key properties of 1-pentoxyethanethiol?
1-pentoxyethanethiol has a molecular weight of 148.27 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentoxyethanethiol is sourced from PubChem (CID 173039509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).