[3-(2,3-diethylpentyl)phenyl]methanethiol

C16H26S — CID 166686523

IUPAC[3-(2,3-diethylpentyl)phenyl]methanethiol
SMILESCCC(CC)C(CC)Cc1cccc(CS)c1
InChIInChI=1S/C16H26S/c1-4-15(5-2)16(6-3)11-13-8-7-9-14(10-13)12-17/h7-10,15-17H,4-6,11-12H2,1-3H3
InChIKeyZJIMFGAGJZGWTG-UHFFFAOYSA-N
MW250.45 g/mol
LogP5.12
Rot. Bonds7

About [3-(2,3-diethylpentyl)phenyl]methanethiol

[3-(2,3-diethylpentyl)phenyl]methanethiol (PubChem CID 166686523) has the molecular formula C16H26S and a molecular weight of 250.45 g/mol. Its IUPAC name is [3-(2,3-diethylpentyl)phenyl]methanethiol.

Molecular Properties

Compound Name[3-(2,3-diethylpentyl)phenyl]methanethiol
PubChem CID166686523
Molecular FormulaC16H26S
Molecular Weight250.45 g/mol
Exact Mass250.18
IUPAC Name[3-(2,3-diethylpentyl)phenyl]methanethiol
SMILESCCC(CC)C(CC)Cc1cccc(CS)c1
InChIInChI=1S/C16H26S/c1-4-15(5-2)16(6-3)11-13-8-7-9-14(10-13)12-17/h7-10,15-17H,4-6,11-12H2,1-3H3
InChIKeyZJIMFGAGJZGWTG-UHFFFAOYSA-N
XLogP5.12
TPSA0.00 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500250.45
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

[3-(sulfanylmethyl)phenyl]methanethiol
CID 586424
1,3-bis[(2S)-2-methylbutyl]benzene
CID 102208674
1-(3-bromo-2-ethylbutyl)-3-fluorobenzene
CID 63471794
1-(2-ethyl-3-methylbutyl)-3-fluorobenzene
CID 139973435
1-chloro-3-(3-chloro-2-ethylbutyl)benzene
CID 63460008
4-[3-[(3,4-dihydroxyphenyl)methyl]-2-ethylpentyl]benzene-1,2-diol
CID 159514166
1,3-bis(2-ethoxypropyl)benzene
CID 71389865
1-(3-ethylphenyl)butan-2-ol
CID 91658604
(3-ethoxyphenyl)methanethiol
CID 79885244
[(2S)-2-ethyl-3-methylbutyl]benzene
CID 59911229
1-(2-chlorobutyl)-3-methylbenzene
CID 63016853
(3-methoxyphenyl)methanethiol
CID 10749403

Frequently Asked Questions

What is the IUPAC name of [3-(2,3-diethylpentyl)phenyl]methanethiol?
The IUPAC name of [3-(2,3-diethylpentyl)phenyl]methanethiol (CID 166686523) is [3-(2,3-diethylpentyl)phenyl]methanethiol.
What is the SMILES notation for [3-(2,3-diethylpentyl)phenyl]methanethiol?
The canonical SMILES for [3-(2,3-diethylpentyl)phenyl]methanethiol is CCC(CC)C(CC)Cc1cccc(CS)c1.
What is the InChIKey of [3-(2,3-diethylpentyl)phenyl]methanethiol?
The InChIKey is ZJIMFGAGJZGWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26S/c1-4-15(5-2)16(6-3)11-13-8-7-9-14(10-13)12-17/h7-10,15-17H,4-6,11-12H2,1-3H3.
What are the key properties of [3-(2,3-diethylpentyl)phenyl]methanethiol?
[3-(2,3-diethylpentyl)phenyl]methanethiol has a molecular weight of 250.45 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3-diethylpentyl)phenyl]methanethiol is sourced from PubChem (CID 166686523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).