1-(4-pentylphenyl)ethanethione

C13H18S — CID 145379251

IUPAC1-(4-pentylphenyl)ethanethione
SMILESCCCCCc1ccc(C(C)=S)cc1
InChIInChI=1S/C13H18S/c1-3-4-5-6-12-7-9-13(10-8-12)11(2)14/h7-10H,3-6H2,1-2H3
InChIKeyCUQWKYCBSKGPOB-UHFFFAOYSA-N
MW206.35 g/mol
LogP4.16
Rot. Bonds5

About 1-(4-pentylphenyl)ethanethione

1-(4-pentylphenyl)ethanethione (PubChem CID 145379251) has the molecular formula C13H18S and a molecular weight of 206.35 g/mol. Its IUPAC name is 1-(4-pentylphenyl)ethanethione.

Molecular Properties

Compound Name1-(4-pentylphenyl)ethanethione
PubChem CID145379251
Molecular FormulaC13H18S
Molecular Weight206.35 g/mol
Exact Mass206.11
IUPAC Name1-(4-pentylphenyl)ethanethione
SMILESCCCCCc1ccc(C(C)=S)cc1
InChIInChI=1S/C13H18S/c1-3-4-5-6-12-7-9-13(10-8-12)11(2)14/h7-10H,3-6H2,1-2H3
InChIKeyCUQWKYCBSKGPOB-UHFFFAOYSA-N
XLogP4.16
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.35
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethane;1-(4-hexadecylphenyl)ethanone
CID 144958905
O-pentyl 4-pentylbenzenecarbothioate
CID 164522964
4-pentylbenzoyl bromide
CID 87349955
4-octylbenzamide;hydrochloride
CID 131740255
1-butyl-4-nonylbenzene
CID 59545302
1-(4-hydroxyphenyl)ethanone;4-pentylphenol
CID 70426923
1-(4-dodecylphenyl)-3-[3-(4-dodecylphenyl)-3-sulfanylidenepropyl]sulfanylpropane-1-thione
CID 88682414
(4-pentylbenzoyl) 4-pentylbenzoate
CID 12513442
1-(4-pentadecylphenyl)-3-(4-pentylphenyl)prop-2-ene-1-thione
CID 88620560
3-(4-hexylphenyl)-1-(4-pentadecylphenyl)prop-2-ene-1-thione
CID 88620492
4-[2-(4-pentylphenyl)ethyl]phenol
CID 57152203
[(4-pentylbenzoyl)amino]thiourea
CID 2743438

Frequently Asked Questions

What is the IUPAC name of 1-(4-pentylphenyl)ethanethione?
The IUPAC name of 1-(4-pentylphenyl)ethanethione (CID 145379251) is 1-(4-pentylphenyl)ethanethione.
What is the SMILES notation for 1-(4-pentylphenyl)ethanethione?
The canonical SMILES for 1-(4-pentylphenyl)ethanethione is CCCCCc1ccc(C(C)=S)cc1.
What is the InChIKey of 1-(4-pentylphenyl)ethanethione?
The InChIKey is CUQWKYCBSKGPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18S/c1-3-4-5-6-12-7-9-13(10-8-12)11(2)14/h7-10H,3-6H2,1-2H3.
What are the key properties of 1-(4-pentylphenyl)ethanethione?
1-(4-pentylphenyl)ethanethione has a molecular weight of 206.35 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pentylphenyl)ethanethione is sourced from PubChem (CID 145379251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).