3-phenylmethoxypentane-1-thiol

C12H18OS — CID 21429433

IUPAC3-phenylmethoxypentane-1-thiol
SMILESCCC(CCS)OCc1ccccc1
InChIInChI=1S/C12H18OS/c1-2-12(8-9-14)13-10-11-6-4-3-5-7-11/h3-7,12,14H,2,8-10H2,1H3
InChIKeyCZXDOLSGEGKAEH-UHFFFAOYSA-N
MW210.34 g/mol
LogP3.30
Rot. Bonds6

About 3-phenylmethoxypentane-1-thiol

3-phenylmethoxypentane-1-thiol (PubChem CID 21429433) has the molecular formula C12H18OS and a molecular weight of 210.34 g/mol. Its IUPAC name is 3-phenylmethoxypentane-1-thiol.

Molecular Properties

Compound Name3-phenylmethoxypentane-1-thiol
PubChem CID21429433
Molecular FormulaC12H18OS
Molecular Weight210.34 g/mol
Exact Mass210.11
IUPAC Name3-phenylmethoxypentane-1-thiol
SMILESCCC(CCS)OCc1ccccc1
InChIInChI=1S/C12H18OS/c1-2-12(8-9-14)13-10-11-6-4-3-5-7-11/h3-7,12,14H,2,8-10H2,1H3
InChIKeyCZXDOLSGEGKAEH-UHFFFAOYSA-N
XLogP3.30
TPSA9.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.34
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hexan-3-yloxymethylbenzene
CID 20782034
(3R)-3-phenylmethoxypentan-1-ol
CID 130841649
6-phenylmethoxyoctan-3-one
CID 163975632
(3S)-3-phenylmethoxypentanoic acid
CID 57355663
butan-2-yloxymethylbenzene;ethane
CID 161043537
2-phenylmethoxy-N-propan-2-ylbutan-1-amine
CID 62446151
2-hydroxy-16-phenylmethoxyoctadecanoic acid
CID 101300485
1-methyl-4-(1-phenylmethoxyethyl)benzene
CID 135034119
1-(1-propan-2-ylcyclopropyl)butan-2-yloxymethylbenzene
CID 91011115
1,3-dichloropropan-2-yloxymethylbenzene
CID 5155009
barium(2+);bis(3-hydroxy-16-phenylmethoxyoctadecanoate)
CID 101300486
(2R)-2-(2-phenylmethoxybutyl)butanedioic acid
CID 57018513

Frequently Asked Questions

What is the IUPAC name of 3-phenylmethoxypentane-1-thiol?
The IUPAC name of 3-phenylmethoxypentane-1-thiol (CID 21429433) is 3-phenylmethoxypentane-1-thiol.
What is the SMILES notation for 3-phenylmethoxypentane-1-thiol?
The canonical SMILES for 3-phenylmethoxypentane-1-thiol is CCC(CCS)OCc1ccccc1.
What is the InChIKey of 3-phenylmethoxypentane-1-thiol?
The InChIKey is CZXDOLSGEGKAEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18OS/c1-2-12(8-9-14)13-10-11-6-4-3-5-7-11/h3-7,12,14H,2,8-10H2,1H3.
What are the key properties of 3-phenylmethoxypentane-1-thiol?
3-phenylmethoxypentane-1-thiol has a molecular weight of 210.34 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylmethoxypentane-1-thiol is sourced from PubChem (CID 21429433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).