pentadecan-3-ylsulfanylbenzene

C21H36S — CID 22237783

IUPACpentadecan-3-ylsulfanylbenzene
SMILESCCCCCCCCCCCCC(CC)Sc1ccccc1
InChIInChI=1S/C21H36S/c1-3-5-6-7-8-9-10-11-12-14-17-20(4-2)22-21-18-15-13-16-19-21/h13,15-16,18-20H,3-12,14,17H2,1-2H3
InChIKeyOFPNJWHJTAKMRU-UHFFFAOYSA-N
MW320.59 g/mol
LogP7.87
Rot. Bonds14

About pentadecan-3-ylsulfanylbenzene

pentadecan-3-ylsulfanylbenzene (PubChem CID 22237783) has the molecular formula C21H36S and a molecular weight of 320.59 g/mol. Its IUPAC name is pentadecan-3-ylsulfanylbenzene.

Molecular Properties

Compound Namepentadecan-3-ylsulfanylbenzene
PubChem CID22237783
Molecular FormulaC21H36S
Molecular Weight320.59 g/mol
Exact Mass320.25
IUPAC Namepentadecan-3-ylsulfanylbenzene
SMILESCCCCCCCCCCCCC(CC)Sc1ccccc1
InChIInChI=1S/C21H36S/c1-3-5-6-7-8-9-10-11-12-14-17-20(4-2)22-21-18-15-13-16-19-21/h13,15-16,18-20H,3-12,14,17H2,1-2H3
InChIKeyOFPNJWHJTAKMRU-UHFFFAOYSA-N
XLogP7.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.59
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-chlorodecan-2-ylsulfanylbenzene
CID 24972409
2-deuteriooctan-2-ylsulfanylbenzene
CID 45049198
2-phenylsulfanyltetradecanoic acid
CID 15555175
2-phenylsulfanylheptanoic acid
CID 57359587
(2-ethyl-1-phenylsulfanylhexyl)sulfanylbenzene
CID 11002050
N-[[(3R)-octan-3-yl]sulfanylmethyl]aniline
CID 129155876
3-nonan-3-ylsulfanylnonane
CID 54313022
1-phenylsulfanylundecan-2-ol
CID 65142065
2-benzyltetradecylbenzene
CID 22920205
icosan-10-ylbenzene
CID 54351357
hentriacontan-13-ylbenzene
CID 91306613
3-octan-3-ylsulfanyloctane
CID 15742914

Frequently Asked Questions

What is the IUPAC name of pentadecan-3-ylsulfanylbenzene?
The IUPAC name of pentadecan-3-ylsulfanylbenzene (CID 22237783) is pentadecan-3-ylsulfanylbenzene.
What is the SMILES notation for pentadecan-3-ylsulfanylbenzene?
The canonical SMILES for pentadecan-3-ylsulfanylbenzene is CCCCCCCCCCCCC(CC)Sc1ccccc1.
What is the InChIKey of pentadecan-3-ylsulfanylbenzene?
The InChIKey is OFPNJWHJTAKMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36S/c1-3-5-6-7-8-9-10-11-12-14-17-20(4-2)22-21-18-15-13-16-19-21/h13,15-16,18-20H,3-12,14,17H2,1-2H3.
What are the key properties of pentadecan-3-ylsulfanylbenzene?
pentadecan-3-ylsulfanylbenzene has a molecular weight of 320.59 g/mol, XLogP of 7.87, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecan-3-ylsulfanylbenzene is sourced from PubChem (CID 22237783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).