3-phenoxypropane-1-thiol

C9H12OS — CID 18792707

IUPAC3-phenoxypropane-1-thiol
SMILESSCCCOc1ccccc1
InChIInChI=1S/C9H12OS/c11-8-4-7-10-9-5-2-1-3-6-9/h1-3,5-6,11H,4,7-8H2
InChIKeyMTLBDRAQIVKSNZ-UHFFFAOYSA-N
MW168.26 g/mol
LogP2.39
Rot. Bonds4

About 3-phenoxypropane-1-thiol

3-phenoxypropane-1-thiol (PubChem CID 18792707) has the molecular formula C9H12OS and a molecular weight of 168.26 g/mol. Its IUPAC name is 3-phenoxypropane-1-thiol.

Molecular Properties

Compound Name3-phenoxypropane-1-thiol
PubChem CID18792707
Molecular FormulaC9H12OS
Molecular Weight168.26 g/mol
Exact Mass168.06
IUPAC Name3-phenoxypropane-1-thiol
SMILESSCCCOc1ccccc1
InChIInChI=1S/C9H12OS/c11-8-4-7-10-9-5-2-1-3-6-9/h1-3,5-6,11H,4,7-8H2
InChIKeyMTLBDRAQIVKSNZ-UHFFFAOYSA-N
XLogP2.39
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.26
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-phenoxybutoxy)butoxybenzene
CID 22399981
2-phenoxyethylmercury
CID 163598363
trichloro(3-phenoxypropyl)-λ4-sulfane
CID 170234656
3-(3-bromophenoxy)propane-1-thiol
CID 79019350
1-(3-chloropropoxy)-4-(2-phenoxyethoxy)benzene
CID 19980783
(2R)-2-amino-7-phenoxyheptane-1-thiol
CID 87875923
3-[2-(3-phenoxypropoxy)ethoxy]propan-1-ol
CID 23045273
7-phenoxyheptan-1-ol
CID 15856264
1-iodo-4-(3-phenoxypropoxy)benzene
CID 60665273
pentoxybenzene;undecane
CID 174778179
2-nitrosoethoxybenzene
CID 23511453
3-phenoxy-N-(3-phenoxypropyl)propan-1-amine;hydrochloride
CID 18793133

Frequently Asked Questions

What is the IUPAC name of 3-phenoxypropane-1-thiol?
The IUPAC name of 3-phenoxypropane-1-thiol (CID 18792707) is 3-phenoxypropane-1-thiol.
What is the SMILES notation for 3-phenoxypropane-1-thiol?
The canonical SMILES for 3-phenoxypropane-1-thiol is SCCCOc1ccccc1.
What is the InChIKey of 3-phenoxypropane-1-thiol?
The InChIKey is MTLBDRAQIVKSNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12OS/c11-8-4-7-10-9-5-2-1-3-6-9/h1-3,5-6,11H,4,7-8H2.
What are the key properties of 3-phenoxypropane-1-thiol?
3-phenoxypropane-1-thiol has a molecular weight of 168.26 g/mol, XLogP of 2.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxypropane-1-thiol is sourced from PubChem (CID 18792707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).