1-tert-butyl-4-(octylsulfanylmethyl)benzene

C19H32S — CID 10803615

IUPAC1-tert-butyl-4-(octylsulfanylmethyl)benzene
SMILESCCCCCCCCSCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H32S/c1-5-6-7-8-9-10-15-20-16-17-11-13-18(14-12-17)19(2,3)4/h11-14H,5-10,15-16H2,1-4H3
InChIKeyRXTCLTRNNLCGAQ-UHFFFAOYSA-N
MW292.53 g/mol
LogP6.58
Rot. Bonds9

About 1-tert-butyl-4-(octylsulfanylmethyl)benzene

1-tert-butyl-4-(octylsulfanylmethyl)benzene (PubChem CID 10803615) has the molecular formula C19H32S and a molecular weight of 292.53 g/mol. Its IUPAC name is 1-tert-butyl-4-(octylsulfanylmethyl)benzene.

Molecular Properties

Compound Name1-tert-butyl-4-(octylsulfanylmethyl)benzene
PubChem CID10803615
Molecular FormulaC19H32S
Molecular Weight292.53 g/mol
Exact Mass292.22
IUPAC Name1-tert-butyl-4-(octylsulfanylmethyl)benzene
SMILESCCCCCCCCSCc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H32S/c1-5-6-7-8-9-10-15-20-16-17-11-13-18(14-12-17)19(2,3)4/h11-14H,5-10,15-16H2,1-4H3
InChIKeyRXTCLTRNNLCGAQ-UHFFFAOYSA-N
XLogP6.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.53
LogP ≤ 56.58
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

[4-(heptylsulfanylmethyl)phenyl]methanamine
CID 66988842
1-tert-butyl-4-undecylbenzene
CID 162402478
1,3-bis(octadecylsulfanylmethyl)benzene
CID 170908895
N,N'-bis[4-(dodecylsulfanylmethyl)phenyl]-N,N'-dimethylethanedithioamide
CID 19832454
4-tert-butyl-2,6-bis(dodecylsulfanylmethyl)phenol
CID 22065460
1-(propylsulfanylmethyl)-4-(trifluoromethyl)benzene
CID 152973015
5-(pentylsulfanylmethyl)-N-propylpyridin-2-amine
CID 107756485
2-tert-butyl-4,6-bis(octadecylsulfanylmethyl)phenol
CID 22065486
N-ethyl-5-(pentylsulfanylmethyl)pyridin-2-amine
CID 107756445
1-(4-tert-butylphenyl)octan-2-amine
CID 115842872
S-hexylsulfanyl 4-tert-butylbenzenecarbothioate
CID 134860890
1-hexylsulfanyloctane
CID 15742910

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-(octylsulfanylmethyl)benzene?
The IUPAC name of 1-tert-butyl-4-(octylsulfanylmethyl)benzene (CID 10803615) is 1-tert-butyl-4-(octylsulfanylmethyl)benzene.
What is the SMILES notation for 1-tert-butyl-4-(octylsulfanylmethyl)benzene?
The canonical SMILES for 1-tert-butyl-4-(octylsulfanylmethyl)benzene is CCCCCCCCSCc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-(octylsulfanylmethyl)benzene?
The InChIKey is RXTCLTRNNLCGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32S/c1-5-6-7-8-9-10-15-20-16-17-11-13-18(14-12-17)19(2,3)4/h11-14H,5-10,15-16H2,1-4H3.
What are the key properties of 1-tert-butyl-4-(octylsulfanylmethyl)benzene?
1-tert-butyl-4-(octylsulfanylmethyl)benzene has a molecular weight of 292.53 g/mol, XLogP of 6.58, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-(octylsulfanylmethyl)benzene is sourced from PubChem (CID 10803615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).