(1R)-1-phenoxypentane-1-thiol

C11H16OS — CID 134536551

IUPAC(1R)-1-phenoxypentane-1-thiol
SMILESCCCC[C@@H](S)Oc1ccccc1
InChIInChI=1S/C11H16OS/c1-2-3-9-11(13)12-10-7-5-4-6-8-10/h4-8,11,13H,2-3,9H2,1H3/t11-/m1/s1
InChIKeyXDCIVQBCUBTANQ-LLVKDONJSA-N
MW196.32 g/mol
LogP3.51
Rot. Bonds5

About (1R)-1-phenoxypentane-1-thiol

(1R)-1-phenoxypentane-1-thiol (PubChem CID 134536551) has the molecular formula C11H16OS and a molecular weight of 196.32 g/mol. Its IUPAC name is (1R)-1-phenoxypentane-1-thiol.

Molecular Properties

Compound Name(1R)-1-phenoxypentane-1-thiol
PubChem CID134536551
Molecular FormulaC11H16OS
Molecular Weight196.32 g/mol
Exact Mass196.09
IUPAC Name(1R)-1-phenoxypentane-1-thiol
SMILESCCCC[C@@H](S)Oc1ccccc1
InChIInChI=1S/C11H16OS/c1-2-3-9-11(13)12-10-7-5-4-6-8-10/h4-8,11,13H,2-3,9H2,1H3/t11-/m1/s1
InChIKeyXDCIVQBCUBTANQ-LLVKDONJSA-N
XLogP3.51
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.32
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-phenoxypentan-1-amine
CID 68557687
tributyl(phenoxy)phosphanium
CID 23415293
undecan-6-yloxybenzene
CID 130316504
tetracosan-8-yloxybenzene
CID 154135377
(2R)-2-phenoxyhexanoic acid
CID 71401043
N,N-diethyl-1-phenoxypentan-1-amine
CID 174914149
decan-2-yloxybenzene
CID 12838331
N,N-diethyl-4-phenoxy-4-sulfanylbutanamide
CID 90973508
ethylsulfanyl(phenoxy)methanethiol
CID 163994209
1-cyclopenta-2,4-dien-1-ylpentoxybenzene
CID 11986274
1-phenoxyhexadecan-1-ol
CID 140512988
[(2R,3S)-2-deuteriooctan-3-yl]oxybenzene
CID 25240766

Frequently Asked Questions

What is the IUPAC name of (1R)-1-phenoxypentane-1-thiol?
The IUPAC name of (1R)-1-phenoxypentane-1-thiol (CID 134536551) is (1R)-1-phenoxypentane-1-thiol.
What is the SMILES notation for (1R)-1-phenoxypentane-1-thiol?
The canonical SMILES for (1R)-1-phenoxypentane-1-thiol is CCCC[C@@H](S)Oc1ccccc1.
What is the InChIKey of (1R)-1-phenoxypentane-1-thiol?
The InChIKey is XDCIVQBCUBTANQ-LLVKDONJSA-N. The full InChI is InChI=1S/C11H16OS/c1-2-3-9-11(13)12-10-7-5-4-6-8-10/h4-8,11,13H,2-3,9H2,1H3/t11-/m1/s1.
What are the key properties of (1R)-1-phenoxypentane-1-thiol?
(1R)-1-phenoxypentane-1-thiol has a molecular weight of 196.32 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-phenoxypentane-1-thiol is sourced from PubChem (CID 134536551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).