2-(bromomethyl)-1-ethenylsulfanyl-4-(2-methylheptan-2-yl)benzene

C17H25BrS — CID 146650231

IUPAC2-(bromomethyl)-1-ethenylsulfanyl-4-(2-methylheptan-2-yl)benzene
SMILESC=CSc1ccc(C(C)(C)CCCCC)cc1CBr
InChIInChI=1S/C17H25BrS/c1-5-7-8-11-17(3,4)15-9-10-16(19-6-2)14(12-15)13-18/h6,9-10,12H,2,5,7-8,11,13H2,1,3-4H3
InChIKeyDRKNITRMIYWAKC-UHFFFAOYSA-N
MW341.36 g/mol
LogP6.68
Rot. Bonds8

About 2-(bromomethyl)-1-ethenylsulfanyl-4-(2-methylheptan-2-yl)benzene

2-(bromomethyl)-1-ethenylsulfanyl-4-(2-methylheptan-2-yl)benzene (PubChem CID 146650231) has the molecular formula C17H25BrS and a molecular weight of 341.36 g/mol. Its IUPAC name is 2-(bromomethyl)-1-ethenylsulfanyl-4-(2-methylheptan-2-yl)benzene.

Molecular Properties

Compound Name2-(bromomethyl)-1-ethenylsulfanyl-4-(2-methylheptan-2-yl)benzene
PubChem CID146650231
Molecular FormulaC17H25BrS
Molecular Weight341.36 g/mol
Exact Mass340.09
IUPAC Name2-(bromomethyl)-1-ethenylsulfanyl-4-(2-methylheptan-2-yl)benzene
SMILESC=CSc1ccc(C(C)(C)CCCCC)cc1CBr
InChIInChI=1S/C17H25BrS/c1-5-7-8-11-17(3,4)15-9-10-16(19-6-2)14(12-15)13-18/h6,9-10,12H,2,5,7-8,11,13H2,1,3-4H3
InChIKeyDRKNITRMIYWAKC-UHFFFAOYSA-N
XLogP6.68
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.36
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

bis(2-[2-hydroxy-5-(2-methylheptan-2-yl)phenyl]sulfanyl-4-(2-methylheptan-2-yl)phenol);nickel
CID 87330010
1,2-difluoro-4-(2-methyloctan-2-yl)benzene
CID 146181426
5-tert-butyl-2-ethenylsulfanylaniline
CID 155118550
2,5-bis(2-methylheptan-2-yl)phenol
CID 87703895
1-ethyl-4-(2-methylheptan-2-yl)benzene
CID 54310984
2,6-diethyl-4-(2-methylheptan-2-yl)phenol
CID 91497422
2-[(3E)-hexa-1,3,5-trien-3-yl]-5-(2-methyloctan-2-yl)phenol
CID 143249985
1,4-bis(bromomethyl)-2,5-bis(dodecylsulfanyl)benzene
CID 146260591
acetaldehyde;4-(2-methylheptan-2-yl)phenol
CID 87674929
4-[2-(4-hydroxy-3-prop-2-enylphenyl)nonan-2-yl]-2-prop-2-enylphenol
CID 139760589
2-chloro-4-(2-methylheptan-2-yl)-1-pentoxybenzene
CID 54425334
5-(2-methylheptan-2-yl)benzene-1,3-diol
CID 12713057

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-ethenylsulfanyl-4-(2-methylheptan-2-yl)benzene?
The IUPAC name of 2-(bromomethyl)-1-ethenylsulfanyl-4-(2-methylheptan-2-yl)benzene (CID 146650231) is 2-(bromomethyl)-1-ethenylsulfanyl-4-(2-methylheptan-2-yl)benzene.
What is the SMILES notation for 2-(bromomethyl)-1-ethenylsulfanyl-4-(2-methylheptan-2-yl)benzene?
The canonical SMILES for 2-(bromomethyl)-1-ethenylsulfanyl-4-(2-methylheptan-2-yl)benzene is C=CSc1ccc(C(C)(C)CCCCC)cc1CBr.
What is the InChIKey of 2-(bromomethyl)-1-ethenylsulfanyl-4-(2-methylheptan-2-yl)benzene?
The InChIKey is DRKNITRMIYWAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrS/c1-5-7-8-11-17(3,4)15-9-10-16(19-6-2)14(12-15)13-18/h6,9-10,12H,2,5,7-8,11,13H2,1,3-4H3.
What are the key properties of 2-(bromomethyl)-1-ethenylsulfanyl-4-(2-methylheptan-2-yl)benzene?
2-(bromomethyl)-1-ethenylsulfanyl-4-(2-methylheptan-2-yl)benzene has a molecular weight of 341.36 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-ethenylsulfanyl-4-(2-methylheptan-2-yl)benzene is sourced from PubChem (CID 146650231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).